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mixed_cdft_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utility subroutines for mixed CDFT calculations
10!> \par History
11!> separated from mixed_cdft_methods [01.2017]
12!> \author Nico Holmberg [01.2017]
13! **************************************************************************************************
14MODULE mixed_cdft_utils
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE cell_types, ONLY: cell_type
17 USE cp_array_utils, ONLY: cp_1d_i_p_type,&
18 cp_1d_r_p_type,&
19 cp_2d_r_p_type
20 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
21 cp_blacs_env_type
22 USE cp_control_types, ONLY: dft_control_type
23 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
24 copy_fm_to_dbcsr_bc
25 USE cp_files, ONLY: open_file
26 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_release,&
28 cp_fm_struct_type
29 USE cp_fm_types, ONLY: cp_fm_copy_general,&
30 cp_fm_create,&
31 cp_fm_get_info,&
32 cp_fm_release,&
33 cp_fm_to_fm,&
34 cp_fm_type
35 USE cp_log_handling, ONLY: cp_get_default_logger,&
36 cp_logger_create,&
37 cp_logger_set,&
38 cp_logger_type,&
39 cp_to_string
40 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
41 cp_print_key_unit_nr
42 USE cp_realspace_grid_init, ONLY: init_input_type
43 USE cp_subsys_types, ONLY: cp_subsys_get,&
44 cp_subsys_type
45 USE cube_utils, ONLY: init_cube_info,&
46 return_cube_max_iradius
47 USE d3_poly, ONLY: init_d3_poly_module
48 USE dbcsr_api, ONLY: dbcsr_desymmetrize,&
49 dbcsr_get_info,&
50 dbcsr_init_p,&
51 dbcsr_p_type,&
52 dbcsr_release,&
53 dbcsr_release_p,&
54 dbcsr_type
55 USE force_env_types, ONLY: force_env_get,&
56 force_env_type,&
57 multiple_fe_list
58 USE gaussian_gridlevels, ONLY: init_gaussian_gridlevel
59 USE global_types, ONLY: global_environment_type
60 USE hirshfeld_types, ONLY: create_hirshfeld_type,&
61 release_hirshfeld_type,&
62 set_hirshfeld_info
63 USE input_constants, ONLY: becke_cutoff_element,&
64 mixed_cdft_parallel,&
65 mixed_cdft_parallel_nobuild,&
66 mixed_cdft_serial,&
67 outer_scf_becke_constraint,&
68 outer_scf_hirshfeld_constraint,&
69 shape_function_gaussian
70 USE input_section_types, ONLY: section_vals_duplicate,&
71 section_vals_get,&
72 section_vals_get_subs_vals,&
73 section_vals_release,&
74 section_vals_type,&
75 section_vals_val_get
76 USE kinds, ONLY: default_path_length,&
77 dp
78 USE message_passing, ONLY: mp_request_type,&
79 mp_waitall
80 USE mixed_cdft_types, ONLY: mixed_cdft_result_type_release,&
81 mixed_cdft_result_type_set,&
82 mixed_cdft_settings_type,&
83 mixed_cdft_type,&
84 mixed_cdft_work_type_init
85 USE mixed_environment_types, ONLY: get_mixed_env,&
86 mixed_environment_type
87 USE pw_env_methods, ONLY: pw_env_create
88 USE pw_env_types, ONLY: pw_env_get,&
89 pw_env_type
90 USE pw_grid_types, ONLY: halfspace,&
91 pw_grid_type
92 USE pw_grids, ONLY: do_pw_grid_blocked_false,&
93 pw_grid_create,&
94 pw_grid_release,&
95 pw_grid_setup
96 USE pw_pool_types, ONLY: pw_pool_create,&
97 pw_pool_p_type,&
98 pw_pool_type
99 USE qs_cdft_types, ONLY: cdft_control_create,&
100 cdft_control_type
101 USE qs_environment_types, ONLY: get_qs_env,&
102 qs_environment_type
103 USE qs_kind_types, ONLY: create_qs_kind_set,&
104 qs_kind_type
105 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
106 realspace_grid_input_type,&
107 realspace_grid_type,&
108 rs_grid_create,&
109 rs_grid_create_descriptor,&
110 rs_grid_print
111#include "./base/base_uses.f90"
112
113 IMPLICIT NONE
114 PRIVATE
115
116! *** Public subroutines ***
117
118 PUBLIC :: mixed_cdft_parse_settings, mixed_cdft_transfer_settings, &
119 mixed_cdft_init_structures, mixed_cdft_redistribute_arrays, &
120 mixed_cdft_print_couplings, map_permutation_to_states, hfun_zero, &
121 mixed_cdft_release_work, mixed_cdft_read_block_diag, &
122 mixed_cdft_get_blocks, mixed_cdft_diagonalize_blocks, &
123 mixed_cdft_assemble_block_diag
124
125 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_cdft_utils'
126
127CONTAINS
128
129! **************************************************************************************************
130!> \brief Parse settings for mixed cdft calculation and check their consistency
131!> \param force_env the force_env that holds the CDFT mixed_env
132!> \param mixed_env the mixed_env that holds the CDFT states
133!> \param mixed_cdft control section for mixed CDFT
134!> \param settings container for settings related to the mixed CDFT calculation
135!> \param natom the total number of atoms
136!> \par History
137!> 01.2017 created [Nico Holmberg]
138! **************************************************************************************************
139 SUBROUTINE mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, &
140 settings, natom)
141 TYPE(force_env_type), POINTER :: force_env
142 TYPE(mixed_environment_type), POINTER :: mixed_env
143 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
144 TYPE(mixed_cdft_settings_type) :: settings
145 INTEGER :: natom
146
147 INTEGER :: i, iatom, iforce_eval, igroup, &
148 nforce_eval, nkinds
149 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: constraint_type
150 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: array_sizes
151 LOGICAL :: is_match
152 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
153 TYPE(cdft_control_type), POINTER :: cdft_control
154 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:, :) :: atoms
155 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: coeff
156 TYPE(dft_control_type), POINTER :: dft_control
157 TYPE(force_env_type), POINTER :: force_env_qs
158 TYPE(pw_env_type), POINTER :: pw_env
159 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
160 TYPE(qs_environment_type), POINTER :: qs_env
161
162 NULLIFY (dft_control, qs_env, pw_env, auxbas_pw_pool, force_env_qs, &
163 cdft_control)
164 ! Allocate storage for temporaries used for checking settings consistency
165 settings%max_nkinds = 30
166 nforce_eval = SIZE(force_env%sub_force_env)
167 ALLOCATE (settings%grid_span(nforce_eval))
168 ALLOCATE (settings%npts(3, nforce_eval))
169 ALLOCATE (settings%cutoff(nforce_eval))
170 ALLOCATE (settings%rel_cutoff(nforce_eval))
171 ALLOCATE (settings%spherical(nforce_eval))
172 ALLOCATE (settings%rs_dims(2, nforce_eval))
173 ALLOCATE (settings%odd(nforce_eval))
174 ALLOCATE (settings%atoms(natom, nforce_eval))
175 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
176 ALLOCATE (settings%coeffs(natom, nforce_eval))
177 settings%coeffs = 0.0_dp
178 END IF
179 ! Some of the checked settings are only defined for certain types of constraints
180 ! We nonetheless use arrays that are large enough to contain settings for all constraints
181 ! This is not completely optimal...
182 ALLOCATE (settings%si(6, nforce_eval))
183 ALLOCATE (settings%sb(8, nforce_eval))
184 ALLOCATE (settings%sr(5, nforce_eval))
185 ALLOCATE (settings%cutoffs(settings%max_nkinds, nforce_eval))
186 ALLOCATE (settings%radii(settings%max_nkinds, nforce_eval))
187 settings%grid_span = 0
188 settings%npts = 0
189 settings%cutoff = 0.0_dp
190 settings%rel_cutoff = 0.0_dp
191 settings%spherical = 0
192 settings%is_spherical = .false.
193 settings%rs_dims = 0
194 settings%odd = 0
195 settings%is_odd = .false.
196 settings%atoms = 0
197 settings%si = 0
198 settings%sr = 0.0_dp
199 settings%sb = .false.
200 settings%cutoffs = 0.0_dp
201 settings%radii = 0.0_dp
202 ! Get information from the sub_force_envs
203 DO iforce_eval = 1, nforce_eval
204 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
205 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
206 IF (mixed_env%do_mixed_qmmm_cdft) THEN
207 qs_env => force_env_qs%qmmm_env%qs_env
208 ELSE
209 CALL force_env_get(force_env_qs, qs_env=qs_env)
210 END IF
211 CALL get_qs_env(qs_env, pw_env=pw_env, dft_control=dft_control)
212 IF (.NOT. dft_control%qs_control%cdft) &
213 CALL cp_abort(__location__, &
214 "A mixed CDFT simulation with multiple force_evals was requested, "// &
215 "but CDFT constraints were not active in the QS section of all force_evals!")
216 cdft_control => dft_control%qs_control%cdft_control
217 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
218 settings%bo = auxbas_pw_pool%pw_grid%bounds_local
219 ! Only the rank 0 process collects info about pw_grid and CDFT
220 IF (force_env_qs%para_env%is_source()) THEN
221 ! Grid settings
222 settings%grid_span(iforce_eval) = auxbas_pw_pool%pw_grid%grid_span
223 settings%npts(:, iforce_eval) = auxbas_pw_pool%pw_grid%npts
224 settings%cutoff(iforce_eval) = auxbas_pw_pool%pw_grid%cutoff
225 settings%rel_cutoff(iforce_eval) = dft_control%qs_control%relative_cutoff
226 IF (auxbas_pw_pool%pw_grid%spherical) settings%spherical(iforce_eval) = 1
227 settings%rs_dims(:, iforce_eval) = auxbas_pw_pool%pw_grid%para%rs_dims
228 IF (auxbas_pw_pool%pw_grid%grid_span == halfspace) settings%odd(iforce_eval) = 1
229 ! Becke constraint atoms/coeffs
230 IF (cdft_control%natoms .GT. SIZE(settings%atoms, 1)) &
231 CALL cp_abort(__location__, &
232 "More CDFT constraint atoms than defined in mixed section. "// &
233 "Use default values for MIXED\MAPPING.")
234 settings%atoms(1:cdft_control%natoms, iforce_eval) = cdft_control%atoms
235 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
236 settings%coeffs(1:cdft_control%natoms, iforce_eval) = cdft_control%group(1)%coeff
237 ! Integer type settings
238 IF (cdft_control%type == outer_scf_becke_constraint) THEN
239 settings%si(1, iforce_eval) = cdft_control%becke_control%cutoff_type
240 settings%si(2, iforce_eval) = cdft_control%becke_control%cavity_shape
241 END IF
242 settings%si(3, iforce_eval) = dft_control%multiplicity
243 settings%si(4, iforce_eval) = SIZE(cdft_control%group)
244 settings%si(5, iforce_eval) = cdft_control%type
245 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
246 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%shape_function
247 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%gaussian_shape
248 END IF
249 ! Logicals
250 IF (cdft_control%type == outer_scf_becke_constraint) THEN
251 settings%sb(1, iforce_eval) = cdft_control%becke_control%cavity_confine
252 settings%sb(2, iforce_eval) = cdft_control%becke_control%should_skip
253 settings%sb(3, iforce_eval) = cdft_control%becke_control%print_cavity
254 settings%sb(4, iforce_eval) = cdft_control%becke_control%in_memory
255 settings%sb(5, iforce_eval) = cdft_control%becke_control%adjust
256 settings%sb(8, iforce_eval) = cdft_control%becke_control%use_bohr
257 END IF
258 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
259 settings%sb(8, iforce_eval) = cdft_control%hirshfeld_control%use_bohr
260 END IF
261 settings%sb(6, iforce_eval) = cdft_control%atomic_charges
262 settings%sb(7, iforce_eval) = qs_env%has_unit_metric
263 ! Reals
264 IF (cdft_control%type == outer_scf_becke_constraint) THEN
265 settings%sr(1, iforce_eval) = cdft_control%becke_control%rcavity
266 settings%sr(2, iforce_eval) = cdft_control%becke_control%rglobal
267 settings%sr(3, iforce_eval) = cdft_control%becke_control%eps_cavity
268 END IF
269 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
270 settings%sr(2, iforce_eval) = cdft_control%hirshfeld_control%radius
271 END IF
272 settings%sr(4, iforce_eval) = dft_control%qs_control%eps_rho_rspace
273 settings%sr(5, iforce_eval) = pw_env%cube_info(pw_env%auxbas_grid)%max_rad_ga
274 IF (cdft_control%type == outer_scf_becke_constraint) THEN
275 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
276 nkinds = SIZE(cdft_control%becke_control%cutoffs_tmp)
277 IF (nkinds .GT. settings%max_nkinds) &
278 CALL cp_abort(__location__, &
279 "More than "//trim(cp_to_string(settings%max_nkinds))// &
280 " unique elements were defined in BECKE_CONSTRAINT\ELEMENT_CUTOFF. Are you sure"// &
281 " your input is correct? If yes, please increase max_nkinds and recompile.")
282 settings%cutoffs(1:nkinds, iforce_eval) = cdft_control%becke_control%cutoffs_tmp(:)
283 END IF
284 IF (cdft_control%becke_control%adjust) THEN
285 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
286 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%becke_control%radii_tmp)) &
287 CALL cp_abort(__location__, &
288 "Length of keyword BECKE_CONSTRAINT\ATOMIC_RADII does not "// &
289 "match number of atomic kinds in the input coordinate file.")
290 nkinds = SIZE(cdft_control%becke_control%radii_tmp)
291 IF (nkinds .GT. settings%max_nkinds) &
292 CALL cp_abort(__location__, &
293 "More than "//trim(cp_to_string(settings%max_nkinds))// &
294 " unique elements were defined in BECKE_CONSTRAINT\ATOMIC_RADII. Are you sure"// &
295 " your input is correct? If yes, please increase max_nkinds and recompile.")
296 settings%radii(1:nkinds, iforce_eval) = cdft_control%becke_control%radii_tmp(:)
297 END IF
298 END IF
299 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
300 IF (ASSOCIATED(cdft_control%hirshfeld_control%radii)) THEN
301 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
302 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%hirshfeld_control%radii)) &
303 CALL cp_abort(__location__, &
304 "Length of keyword HIRSHFELD_CONSTRAINT&RADII does not "// &
305 "match number of atomic kinds in the input coordinate file.")
306 nkinds = SIZE(cdft_control%hirshfeld_control%radii)
307 IF (nkinds .GT. settings%max_nkinds) &
308 CALL cp_abort(__location__, &
309 "More than "//trim(cp_to_string(settings%max_nkinds))// &
310 " unique elements were defined in HIRSHFELD_CONSTRAINT&RADII. Are you sure"// &
311 " your input is correct? If yes, please increase max_nkinds and recompile.")
312 settings%radii(1:nkinds, iforce_eval) = cdft_control%hirshfeld_control%radii(:)
313 END IF
314 END IF
315 END IF
316 END DO
317 ! Make sure the grids are consistent
318 CALL force_env%para_env%sum(settings%grid_span)
319 CALL force_env%para_env%sum(settings%npts)
320 CALL force_env%para_env%sum(settings%cutoff)
321 CALL force_env%para_env%sum(settings%rel_cutoff)
322 CALL force_env%para_env%sum(settings%spherical)
323 CALL force_env%para_env%sum(settings%rs_dims)
324 CALL force_env%para_env%sum(settings%odd)
325 is_match = .true.
326 DO iforce_eval = 2, nforce_eval
327 is_match = is_match .AND. (settings%grid_span(1) == settings%grid_span(iforce_eval))
328 is_match = is_match .AND. (settings%npts(1, 1) == settings%npts(1, iforce_eval))
329 is_match = is_match .AND. (settings%cutoff(1) == settings%cutoff(iforce_eval))
330 is_match = is_match .AND. (settings%rel_cutoff(1) == settings%rel_cutoff(iforce_eval))
331 is_match = is_match .AND. (settings%spherical(1) == settings%spherical(iforce_eval))
332 is_match = is_match .AND. (settings%rs_dims(1, 1) == settings%rs_dims(1, iforce_eval))
333 is_match = is_match .AND. (settings%rs_dims(2, 1) == settings%rs_dims(2, iforce_eval))
334 is_match = is_match .AND. (settings%odd(1) == settings%odd(iforce_eval))
335 END DO
336 IF (.NOT. is_match) &
337 CALL cp_abort(__location__, &
338 "Mismatch detected in the &MGRID settings of the CDFT force_evals.")
339 IF (settings%spherical(1) == 1) settings%is_spherical = .true.
340 IF (settings%odd(1) == 1) settings%is_odd = .true.
341 ! Make sure CDFT settings are consistent
342 CALL force_env%para_env%sum(settings%atoms)
343 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
344 CALL force_env%para_env%sum(settings%coeffs)
345 settings%ncdft = 0
346 DO i = 1, SIZE(settings%atoms, 1)
347 DO iforce_eval = 2, nforce_eval
348 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
349 IF (settings%atoms(i, 1) /= settings%atoms(i, iforce_eval)) is_match = .false.
350 IF (settings%coeffs(i, 1) /= settings%coeffs(i, iforce_eval)) is_match = .false.
351 END IF
352 END DO
353 IF (settings%atoms(i, 1) /= 0) settings%ncdft = settings%ncdft + 1
354 END DO
355 IF (.NOT. is_match .AND. mixed_cdft%run_type == mixed_cdft_parallel) &
356 CALL cp_abort(__location__, &
357 "Mismatch detected in the &CDFT section of the CDFT force_evals. "// &
358 "Parallel mode mixed CDFT requires identical constraint definitions in both CDFT states. "// &
359 "Switch to serial mode or disable keyword PARALLEL_BUILD if you "// &
360 "want to use nonidentical constraint definitions.")
361 CALL force_env%para_env%sum(settings%si)
362 CALL force_env%para_env%sum(settings%sr)
363 DO i = 1, SIZE(settings%sb, 1)
364 CALL force_env%para_env%sum(settings%sb(i, 1))
365 DO iforce_eval = 2, nforce_eval
366 CALL force_env%para_env%sum(settings%sb(i, iforce_eval))
367 IF (settings%sb(i, 1) .NEQV. settings%sb(i, iforce_eval)) is_match = .false.
368 END DO
369 END DO
370 DO i = 1, SIZE(settings%si, 1)
371 DO iforce_eval = 2, nforce_eval
372 IF (settings%si(i, 1) /= settings%si(i, iforce_eval)) is_match = .false.
373 END DO
374 END DO
375 DO i = 1, SIZE(settings%sr, 1)
376 DO iforce_eval = 2, nforce_eval
377 IF (settings%sr(i, 1) /= settings%sr(i, iforce_eval)) is_match = .false.
378 END DO
379 END DO
380 IF (.NOT. is_match) &
381 CALL cp_abort(__location__, &
382 "Mismatch detected in the &CDFT settings of the CDFT force_evals.")
383 ! Some CDFT features are currently disabled for mixed calculations: check that these features were not requested
384 IF (mixed_cdft%dlb .AND. .NOT. settings%sb(1, 1)) &
385 CALL cp_abort(__location__, &
386 "Parallel mode mixed CDFT load balancing requires Gaussian cavity confinement.")
387 ! Check for identical constraints in case of run type serial/parallel_nobuild
388 IF (mixed_cdft%run_type /= mixed_cdft_parallel) THEN
389 ! Get array sizes
390 ALLOCATE (array_sizes(nforce_eval, settings%si(4, 1), 2))
391 array_sizes(:, :, :) = 0
392 DO iforce_eval = 1, nforce_eval
393 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
394 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
395 IF (mixed_env%do_mixed_qmmm_cdft) THEN
396 qs_env => force_env_qs%qmmm_env%qs_env
397 ELSE
398 CALL force_env_get(force_env_qs, qs_env=qs_env)
399 END IF
400 CALL get_qs_env(qs_env, dft_control=dft_control)
401 cdft_control => dft_control%qs_control%cdft_control
402 IF (force_env_qs%para_env%is_source()) THEN
403 DO igroup = 1, SIZE(cdft_control%group)
404 array_sizes(iforce_eval, igroup, 1) = SIZE(cdft_control%group(igroup)%atoms)
405 array_sizes(iforce_eval, igroup, 2) = SIZE(cdft_control%group(igroup)%coeff)
406 END DO
407 END IF
408 END DO
409 ! Sum up array sizes and check consistency
410 CALL force_env%para_env%sum(array_sizes)
411 IF (any(array_sizes(:, :, 1) /= array_sizes(1, 1, 1)) .OR. &
412 any(array_sizes(:, :, 2) /= array_sizes(1, 1, 2))) &
413 mixed_cdft%identical_constraints = .false.
414 ! Check constraint definitions
415 IF (mixed_cdft%identical_constraints) THEN
416 ! Prepare temporary storage
417 ALLOCATE (atoms(nforce_eval, settings%si(4, 1)))
418 ALLOCATE (coeff(nforce_eval, settings%si(4, 1)))
419 ALLOCATE (constraint_type(nforce_eval, settings%si(4, 1)))
420 constraint_type(:, :) = 0
421 DO iforce_eval = 1, nforce_eval
422 DO i = 1, settings%si(4, 1)
423 NULLIFY (atoms(iforce_eval, i)%array)
424 NULLIFY (coeff(iforce_eval, i)%array)
425 ALLOCATE (atoms(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
426 ALLOCATE (coeff(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
427 atoms(iforce_eval, i)%array(:) = 0
428 coeff(iforce_eval, i)%array(:) = 0
429 END DO
430 ! Get constraint definitions
431 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
432 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
433 IF (mixed_env%do_mixed_qmmm_cdft) THEN
434 qs_env => force_env_qs%qmmm_env%qs_env
435 ELSE
436 CALL force_env_get(force_env_qs, qs_env=qs_env)
437 END IF
438 CALL get_qs_env(qs_env, dft_control=dft_control)
439 cdft_control => dft_control%qs_control%cdft_control
440 IF (force_env_qs%para_env%is_source()) THEN
441 DO i = 1, settings%si(4, 1)
442 atoms(iforce_eval, i)%array(:) = cdft_control%group(i)%atoms
443 coeff(iforce_eval, i)%array(:) = cdft_control%group(i)%coeff
444 constraint_type(iforce_eval, i) = cdft_control%group(i)%constraint_type
445 END DO
446 END IF
447 END DO
448 ! Sum up constraint definitions and check consistency
449 DO i = 1, settings%si(4, 1)
450 DO iforce_eval = 1, nforce_eval
451 CALL force_env%para_env%sum(atoms(iforce_eval, i)%array)
452 CALL force_env%para_env%sum(coeff(iforce_eval, i)%array)
453 CALL force_env%para_env%sum(constraint_type(iforce_eval, i))
454 END DO
455 DO iforce_eval = 2, nforce_eval
456 DO iatom = 1, SIZE(atoms(1, i)%array)
457 IF (atoms(1, i)%array(iatom) /= atoms(iforce_eval, i)%array(iatom)) &
458 mixed_cdft%identical_constraints = .false.
459 IF (coeff(1, i)%array(iatom) /= coeff(iforce_eval, i)%array(iatom)) &
460 mixed_cdft%identical_constraints = .false.
461 IF (.NOT. mixed_cdft%identical_constraints) EXIT
462 END DO
463 IF (constraint_type(1, i) /= constraint_type(iforce_eval, i)) &
464 mixed_cdft%identical_constraints = .false.
465 IF (.NOT. mixed_cdft%identical_constraints) EXIT
466 END DO
467 IF (.NOT. mixed_cdft%identical_constraints) EXIT
468 END DO
469 ! Deallocate temporary storage
470 DO iforce_eval = 1, nforce_eval
471 DO i = 1, settings%si(4, 1)
472 DEALLOCATE (atoms(iforce_eval, i)%array)
473 DEALLOCATE (coeff(iforce_eval, i)%array)
474 END DO
475 END DO
476 DEALLOCATE (atoms)
477 DEALLOCATE (coeff)
478 DEALLOCATE (constraint_type)
479 END IF
480 DEALLOCATE (array_sizes)
481 END IF
482 ! Deallocate some arrays that are no longer needed
483 IF (mixed_cdft%identical_constraints .AND. mixed_cdft%run_type /= mixed_cdft_parallel_nobuild) THEN
484 DO iforce_eval = 1, nforce_eval
485 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
486 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
487 IF (mixed_env%do_mixed_qmmm_cdft) THEN
488 qs_env => force_env_qs%qmmm_env%qs_env
489 ELSE
490 CALL force_env_get(force_env_qs, qs_env=qs_env)
491 END IF
492 CALL get_qs_env(qs_env, dft_control=dft_control)
493 cdft_control => dft_control%qs_control%cdft_control
494 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
495 IF (.NOT. dft_control%qs_control%gapw) THEN
496 DO i = 1, SIZE(cdft_control%group)
497 DEALLOCATE (cdft_control%group(i)%coeff)
498 DEALLOCATE (cdft_control%group(i)%atoms)
499 END DO
500 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
501 END IF
502 ELSE IF (mixed_cdft%run_type == mixed_cdft_serial) THEN
503 IF (iforce_eval == 1) cycle
504 DO igroup = 1, SIZE(cdft_control%group)
505 IF (.NOT. dft_control%qs_control%gapw) THEN
506 DEALLOCATE (cdft_control%group(igroup)%coeff)
507 DEALLOCATE (cdft_control%group(igroup)%atoms)
508 END IF
509 END DO
510 IF (cdft_control%type == outer_scf_becke_constraint) THEN
511 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
512 IF (cdft_control%becke_control%cavity_confine) &
513 CALL release_hirshfeld_type(cdft_control%becke_control%cavity_env)
514 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) &
515 DEALLOCATE (cdft_control%becke_control%cutoffs_tmp)
516 IF (cdft_control%becke_control%adjust) &
517 DEALLOCATE (cdft_control%becke_control%radii_tmp)
518 END IF
519 END IF
520 END DO
521 END IF
522
523 END SUBROUTINE mixed_cdft_parse_settings
524
525! **************************************************************************************************
526!> \brief Transfer settings to mixed_cdft
527!> \param force_env the force_env that holds the CDFT states
528!> \param mixed_cdft the control section for mixed CDFT calculations
529!> \param settings container for settings related to the mixed CDFT calculation
530!> \par History
531!> 01.2017 created [Nico Holmberg]
532! **************************************************************************************************
533 SUBROUTINE mixed_cdft_transfer_settings(force_env, mixed_cdft, settings)
534 TYPE(force_env_type), POINTER :: force_env
535 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
536 TYPE(mixed_cdft_settings_type) :: settings
537
538 INTEGER :: i, nkinds
539 LOGICAL :: is_match
540 TYPE(cdft_control_type), POINTER :: cdft_control
541
542 NULLIFY (cdft_control)
543 is_match = .true.
544 ! Transfer global settings
545 mixed_cdft%multiplicity = settings%si(3, 1)
546 mixed_cdft%has_unit_metric = settings%sb(7, 1)
547 mixed_cdft%eps_rho_rspace = settings%sr(4, 1)
548 mixed_cdft%nconstraint = settings%si(4, 1)
549 settings%radius = settings%sr(5, 1)
550 ! Transfer settings only needed if the constraint should be built in parallel
551 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
552 IF (settings%sb(6, 1)) &
553 CALL cp_abort(__location__, &
554 "Calculation of atomic Becke charges not supported with parallel mode mixed CDFT")
555 IF (mixed_cdft%nconstraint /= 1) &
556 CALL cp_abort(__location__, &
557 "Parallel mode mixed CDFT does not yet support multiple constraints.")
558
559 IF (settings%si(5, 1) /= outer_scf_becke_constraint) &
560 CALL cp_abort(__location__, &
561 "Parallel mode mixed CDFT does not support Hirshfeld constraints.")
562
563 ALLOCATE (mixed_cdft%cdft_control)
564 CALL cdft_control_create(mixed_cdft%cdft_control)
565 cdft_control => mixed_cdft%cdft_control
566 ALLOCATE (cdft_control%atoms(settings%ncdft))
567 cdft_control%atoms = settings%atoms(1:settings%ncdft, 1)
568 ALLOCATE (cdft_control%group(1))
569 ALLOCATE (cdft_control%group(1)%atoms(settings%ncdft))
570 ALLOCATE (cdft_control%group(1)%coeff(settings%ncdft))
571 NULLIFY (cdft_control%group(1)%weight)
572 NULLIFY (cdft_control%group(1)%gradients)
573 NULLIFY (cdft_control%group(1)%integrated)
574 cdft_control%group(1)%atoms = cdft_control%atoms
575 cdft_control%group(1)%coeff = settings%coeffs(1:settings%ncdft, 1)
576 cdft_control%natoms = settings%ncdft
577 cdft_control%atomic_charges = settings%sb(6, 1)
578 cdft_control%becke_control%cutoff_type = settings%si(1, 1)
579 cdft_control%becke_control%cavity_confine = settings%sb(1, 1)
580 cdft_control%becke_control%should_skip = settings%sb(2, 1)
581 cdft_control%becke_control%print_cavity = settings%sb(3, 1)
582 cdft_control%becke_control%in_memory = settings%sb(4, 1)
583 cdft_control%becke_control%adjust = settings%sb(5, 1)
584 cdft_control%becke_control%cavity_shape = settings%si(2, 1)
585 cdft_control%becke_control%use_bohr = settings%sb(8, 1)
586 cdft_control%becke_control%rcavity = settings%sr(1, 1)
587 cdft_control%becke_control%rglobal = settings%sr(2, 1)
588 cdft_control%becke_control%eps_cavity = settings%sr(3, 1)
589 nkinds = 0
590 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
591 CALL force_env%para_env%sum(settings%cutoffs)
592 DO i = 1, SIZE(settings%cutoffs, 1)
593 IF (settings%cutoffs(i, 1) /= settings%cutoffs(i, 2)) is_match = .false.
594 IF (settings%cutoffs(i, 1) /= 0.0_dp) nkinds = nkinds + 1
595 END DO
596 IF (.NOT. is_match) &
597 CALL cp_abort(__location__, &
598 "Mismatch detected in the &BECKE_CONSTRAINT "// &
599 "&ELEMENT_CUTOFF settings of the two force_evals.")
600 ALLOCATE (cdft_control%becke_control%cutoffs_tmp(nkinds))
601 cdft_control%becke_control%cutoffs_tmp = settings%cutoffs(1:nkinds, 1)
602 END IF
603 nkinds = 0
604 IF (cdft_control%becke_control%adjust) THEN
605 CALL force_env%para_env%sum(settings%radii)
606 DO i = 1, SIZE(settings%radii, 1)
607 IF (settings%radii(i, 1) /= settings%radii(i, 2)) is_match = .false.
608 IF (settings%radii(i, 1) /= 0.0_dp) nkinds = nkinds + 1
609 END DO
610 IF (.NOT. is_match) &
611 CALL cp_abort(__location__, &
612 "Mismatch detected in the &BECKE_CONSTRAINT "// &
613 "&ATOMIC_RADII settings of the two force_evals.")
614 ALLOCATE (cdft_control%becke_control%radii(nkinds))
615 cdft_control%becke_control%radii = settings%radii(1:nkinds, 1)
616 END IF
617 END IF
618
619 END SUBROUTINE mixed_cdft_transfer_settings
620
621! **************************************************************************************************
622!> \brief Initialize all the structures needed for a mixed CDFT calculation
623!> \param force_env the force_env that holds the CDFT mixed_env
624!> \param force_env_qs the force_env that holds the qs_env, which is CDFT state specific
625!> \param mixed_env the mixed_env that holds the CDFT states
626!> \param mixed_cdft the control section for mixed CDFT calculations
627!> \param settings container for settings related to the mixed CDFT calculation
628!> \par History
629!> 01.2017 created [Nico Holmberg]
630! **************************************************************************************************
631 SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_cdft, settings)
632 TYPE(force_env_type), POINTER :: force_env, force_env_qs
633 TYPE(mixed_environment_type), POINTER :: mixed_env
634 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
635 TYPE(mixed_cdft_settings_type) :: settings
636
637 CHARACTER(len=default_path_length) :: c_val, input_file_path, output_file_path
638 INTEGER :: i, imap, iounit, j, lp, n_force_eval, &
639 ncpu, nforce_eval, ntargets, offset, &
640 unit_nr
641 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: bounds
642 INTEGER, DIMENSION(2, 3) :: bo, bo_mixed
643 INTEGER, DIMENSION(3) :: higher_grid_layout
644 INTEGER, DIMENSION(:), POINTER :: i_force_eval, mixed_rs_dims, recvbuffer, &
645 recvbuffer2, sendbuffer
646 LOGICAL :: is_match
647 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
648 TYPE(cell_type), POINTER :: cell_mix
649 TYPE(cp_logger_type), POINTER :: logger
650 TYPE(cp_subsys_type), POINTER :: subsys_mix
651 TYPE(global_environment_type), POINTER :: globenv
652 TYPE(mp_request_type), DIMENSION(3) :: req
653 TYPE(pw_env_type), POINTER :: pw_env
654 TYPE(pw_grid_type), POINTER :: pw_grid
655 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
656 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
657 TYPE(qs_environment_type), POINTER :: qs_env
658 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
659 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
660 POINTER :: rs_descs
661 TYPE(realspace_grid_input_type) :: input_settings
662 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_grids
663 TYPE(section_vals_type), POINTER :: force_env_section, force_env_sections, kind_section, &
664 print_section, root_section, rs_grid_section, subsys_section
665
666 NULLIFY (cell_mix, subsys_mix, force_env_section, subsys_section, &
667 print_section, root_section, kind_section, force_env_sections, &
668 rs_grid_section, auxbas_pw_pool, pw_env, pw_pools, pw_grid, &
669 sendbuffer, qs_env, mixed_rs_dims, i_force_eval, recvbuffer, &
670 recvbuffer2, globenv, atomic_kind_set, qs_kind_set, rs_descs, &
671 rs_grids)
672
673 logger => cp_get_default_logger()
674 CALL force_env_get(force_env=force_env, force_env_section=force_env_section)
675 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
676 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
677 is_match = .true.
678 nforce_eval = SIZE(force_env%sub_force_env)
679 ncpu = force_env%para_env%num_pe
680 ! Get infos about the mixed subsys
681 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
682 CALL force_env_get(force_env=force_env, &
683 subsys=subsys_mix)
684 ELSE
685 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
686 cp_subsys=subsys_mix)
687 END IF
688 ! Init structures only needed when the CDFT states are treated in parallel
689 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
690 ! Start building the mixed auxbas_pw_pool
691 CALL pw_grid_create(pw_grid, force_env%para_env)
692 CALL pw_env_create(mixed_cdft%pw_env)
693 ! Decide what kind of layout to use and setup the grid
694 ! Processor mappings currently supported:
695 ! (2np,1) --> (np,1)
696 ! (nx,2ny) --> (nx,ny)
697 ! (nx,ny) --> (nx*ny/2,1) (required when xc_smooth is in use and with intermediate proc counts)
698 !
699 ! For cases 2 and 3, dlb redistributes YZ slices from overloaded processors to underloaded processors
700 ! For case 1, XZ slices are redistributed
701 ! TODO: Unify mappings. Now we essentially have separate code for cases 1-2 and 3.
702 ! This leads to very messy code especially with dlb turned on...
703 ! In terms of memory usage, it would be beneficial to replace case 1 with 3
704 ! and implement a similar arbitrary mapping to replace case 2
705
706 mixed_cdft%is_pencil = .false. ! Flag to control the first two mappings
707 mixed_cdft%is_special = .false. ! Flag to control the last mapping
708 ! With xc smoothing, the grid is always (ncpu/2,1) distributed
709 ! and correct behavior cannot be guaranteed for ncpu/2 > nx, so we abort...
710 IF (ncpu/2 .GT. settings%npts(1, 1)) &
711 cpabort("ncpu/2 => nx: decrease ncpu or disable xc_smoothing")
712 !
713 ALLOCATE (mixed_rs_dims(2))
714 IF (settings%rs_dims(2, 1) /= 1) mixed_cdft%is_pencil = .true.
715 IF (.NOT. mixed_cdft%is_pencil .AND. ncpu .GT. settings%npts(1, 1)) mixed_cdft%is_special = .true.
716 IF (mixed_cdft%is_special) THEN
717 mixed_rs_dims = (/-1, -1/)
718 ELSE IF (mixed_cdft%is_pencil) THEN
719 mixed_rs_dims = (/settings%rs_dims(1, 1), 2*settings%rs_dims(2, 1)/)
720 ELSE
721 mixed_rs_dims = (/2*settings%rs_dims(1, 1), 1/)
722 END IF
723 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
724 CALL force_env_get(force_env=force_env, &
725 cell=cell_mix)
726 ELSE
727 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
728 cell=cell_mix)
729 END IF
730 CALL pw_grid_setup(cell_mix%hmat, pw_grid, grid_span=settings%grid_span(1), &
731 npts=settings%npts(:, 1), cutoff=settings%cutoff(1), &
732 spherical=settings%is_spherical, odd=settings%is_odd, &
733 fft_usage=.true., ncommensurate=0, icommensurate=1, &
734 blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, &
735 iounit=iounit)
736 ! Check if the layout was successfully created
737 IF (mixed_cdft%is_special) THEN
738 IF (.NOT. pw_grid%para%rs_dims(2) /= 1) is_match = .false.
739 ELSE IF (mixed_cdft%is_pencil) THEN
740 IF (.NOT. pw_grid%para%rs_dims(1) == mixed_rs_dims(1)) is_match = .false.
741 ELSE
742 IF (.NOT. pw_grid%para%rs_dims(2) == 1) is_match = .false.
743 END IF
744 IF (.NOT. is_match) &
745 CALL cp_abort(__location__, &
746 "Unable to create a suitable grid distribution "// &
747 "for mixed CDFT calculations. Try decreasing the total number "// &
748 "of processors or disabling xc_smoothing.")
749 DEALLOCATE (mixed_rs_dims)
750 ! Create the pool
751 bo_mixed = pw_grid%bounds_local
752 ALLOCATE (pw_pools(1))
753 NULLIFY (pw_pools(1)%pool)
754 CALL pw_pool_create(pw_pools(1)%pool, pw_grid=pw_grid)
755 ! Initialize Gaussian cavity confinement
756 IF (mixed_cdft%cdft_control%becke_control%cavity_confine) THEN
757 CALL create_hirshfeld_type(mixed_cdft%cdft_control%becke_control%cavity_env)
758 CALL set_hirshfeld_info(mixed_cdft%cdft_control%becke_control%cavity_env, &
759 shape_function_type=shape_function_gaussian, iterative=.false., &
760 radius_type=mixed_cdft%cdft_control%becke_control%cavity_shape, &
761 use_bohr=mixed_cdft%cdft_control%becke_control%use_bohr)
762 END IF
763 ! Gaussian confinement/wavefunction overlap method needs qs_kind_set
764 ! Gaussian cavity confinement also needs the auxbas_rs_grid
765 IF (mixed_cdft%cdft_control%becke_control%cavity_confine .OR. &
766 mixed_cdft%wfn_overlap_method) THEN
767 print_section => section_vals_get_subs_vals(force_env_section, &
768 "PRINT%GRID_INFORMATION")
769 ALLOCATE (mixed_cdft%pw_env%gridlevel_info)
770 CALL init_gaussian_gridlevel(mixed_cdft%pw_env%gridlevel_info, &
771 ngrid_levels=1, cutoff=settings%cutoff, &
772 rel_cutoff=settings%rel_cutoff(1), &
773 print_section=print_section)
774 ALLOCATE (rs_descs(1))
775 ALLOCATE (rs_grids(1))
776 ALLOCATE (mixed_cdft%pw_env%cube_info(1))
777 higher_grid_layout = (/-1, -1, -1/)
778 CALL init_d3_poly_module()
779 CALL init_cube_info(mixed_cdft%pw_env%cube_info(1), &
780 pw_grid%dr(:), pw_grid%dh(:, :), &
781 pw_grid%dh_inv(:, :), &
782 pw_grid%orthorhombic, settings%radius)
783 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
784 CALL force_env_get(force_env, root_section=root_section)
785 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
786 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
787 CALL section_vals_duplicate(force_env_sections, force_env_section, &
788 i_force_eval(2), i_force_eval(2))
789 rs_grid_section => section_vals_get_subs_vals(force_env_section, "DFT%MGRID%RS_GRID")
790 CALL init_input_type(input_settings, &
791 nsmax=2*max(1, return_cube_max_iradius(mixed_cdft%pw_env%cube_info(1))) + 1, &
792 rs_grid_section=rs_grid_section, ilevel=1, &
793 higher_grid_layout=higher_grid_layout)
794 NULLIFY (rs_descs(1)%rs_desc)
795 CALL rs_grid_create_descriptor(rs_descs(1)%rs_desc, pw_grid, input_settings)
796 IF (rs_descs(1)%rs_desc%distributed) higher_grid_layout = rs_descs(1)%rs_desc%group_dim
797 CALL rs_grid_create(rs_grids(1), rs_descs(1)%rs_desc)
798 CALL rs_grid_print(rs_grids(1), iounit)
799 mixed_cdft%pw_env%rs_descs => rs_descs
800 mixed_cdft%pw_env%rs_grids => rs_grids
801 ! qs_kind_set
802 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
803 i_rep_section=i_force_eval(1))
804 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
805 NULLIFY (qs_kind_set)
806 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
807 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
808 force_env%para_env, force_env_section)
809 mixed_cdft%qs_kind_set => qs_kind_set
810 DEALLOCATE (i_force_eval)
811 CALL section_vals_release(force_env_section)
812 END IF
813 CALL force_env_get(force_env=force_env, &
814 force_env_section=force_env_section)
815 CALL pw_grid_release(pw_grid)
816 mixed_cdft%pw_env%auxbas_grid = 1
817 NULLIFY (mixed_cdft%pw_env%pw_pools)
818 mixed_cdft%pw_env%pw_pools => pw_pools
819 bo = settings%bo
820 ! Determine which processors need to exchange data when redistributing the weight/gradient
821 IF (.NOT. mixed_cdft%is_special) THEN
822 ALLOCATE (mixed_cdft%dest_list(2))
823 ALLOCATE (mixed_cdft%source_list(2))
824 imap = force_env%para_env%mepos/2
825 mixed_cdft%dest_list = (/imap, imap + force_env%para_env%num_pe/2/)
826 imap = mod(force_env%para_env%mepos, force_env%para_env%num_pe/2) + &
827 modulo(force_env%para_env%mepos, force_env%para_env%num_pe/2)
828 mixed_cdft%source_list = (/imap, imap + 1/)
829 ! Determine bounds of the data that is replicated
830 ALLOCATE (mixed_cdft%recv_bo(4))
831 ALLOCATE (sendbuffer(2), recvbuffer(2), recvbuffer2(2))
832 IF (mixed_cdft%is_pencil) THEN
833 sendbuffer = (/bo_mixed(1, 2), bo_mixed(2, 2)/)
834 ELSE
835 sendbuffer = (/bo_mixed(1, 1), bo_mixed(2, 1)/)
836 END IF
837 ! Communicate bounds in steps
838 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(1), &
839 request=req(1))
840 CALL force_env%para_env%irecv(msgout=recvbuffer, source=mixed_cdft%source_list(1), &
841 request=req(2))
842 CALL force_env%para_env%irecv(msgout=recvbuffer2, source=mixed_cdft%source_list(2), &
843 request=req(3))
844 CALL req(1)%wait()
845 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(2), &
846 request=req(1))
847 CALL mp_waitall(req)
848 mixed_cdft%recv_bo(1:2) = recvbuffer
849 mixed_cdft%recv_bo(3:4) = recvbuffer2
850 DEALLOCATE (sendbuffer, recvbuffer, recvbuffer2)
851 ELSE
852 IF (mixed_env%do_mixed_qmmm_cdft) THEN
853 qs_env => force_env_qs%qmmm_env%qs_env
854 ELSE
855 CALL force_env_get(force_env_qs, qs_env=qs_env)
856 END IF
857 CALL get_qs_env(qs_env, pw_env=pw_env)
858 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
859 ! work out the pw grid points each proc holds in the two (identical) parallel proc groups
860 ! note we only care about the x dir since we assume the y dir is not subdivided
861 ALLOCATE (bounds(0:auxbas_pw_pool%pw_grid%para%group_size - 1, 1:2))
862 DO i = 0, auxbas_pw_pool%pw_grid%para%group_size - 1
863 bounds(i, 1:2) = auxbas_pw_pool%pw_grid%para%bo(1:2, 1, i, 1)
864 bounds(i, 1:2) = bounds(i, 1:2) - auxbas_pw_pool%pw_grid%npts(1)/2 - 1
865 END DO
866 ! work out which procs to send my grid points
867 ! first get the number of target procs per group
868 ntargets = 0
869 offset = -1
870 DO i = 0, auxbas_pw_pool%pw_grid%para%group_size - 1
871 IF ((bounds(i, 1) .GE. bo_mixed(1, 1) .AND. bounds(i, 1) .LE. bo_mixed(2, 1)) .OR. &
872 (bounds(i, 2) .GE. bo_mixed(1, 1) .AND. bounds(i, 2) .LE. bo_mixed(2, 1))) THEN
873 ntargets = ntargets + 1
874 IF (offset == -1) offset = i
875 ELSE IF (bounds(i, 2) .GT. bo_mixed(2, 1)) THEN
876 EXIT
877 ELSE
878 cycle
879 END IF
880 END DO
881 ALLOCATE (mixed_cdft%dest_list(ntargets))
882 ALLOCATE (mixed_cdft%dest_list_bo(2, ntargets))
883 ! now determine the actual grid points to send
884 j = 1
885 DO i = offset, offset + ntargets - 1
886 mixed_cdft%dest_list(j) = i
887 mixed_cdft%dest_list_bo(:, j) = (/bo_mixed(1, 1) + (bounds(i, 1) - bo_mixed(1, 1)), &
888 bo_mixed(2, 1) + (bounds(i, 2) - bo_mixed(2, 1))/)
889 j = j + 1
890 END DO
891 ALLOCATE (mixed_cdft%dest_list_save(ntargets), mixed_cdft%dest_bo_save(2, ntargets))
892 ! We need to store backups of these arrays since they might get reallocated during dlb
893 mixed_cdft%dest_list_save = mixed_cdft%dest_list
894 mixed_cdft%dest_bo_save = mixed_cdft%dest_list_bo
895 ! finally determine which procs will send me grid points
896 ! now we need info about y dir also
897 DEALLOCATE (bounds)
898 ALLOCATE (bounds(0:pw_pools(1)%pool%pw_grid%para%group_size - 1, 1:4))
899 DO i = 0, pw_pools(1)%pool%pw_grid%para%group_size - 1
900 bounds(i, 1:2) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 1, i, 1)
901 bounds(i, 3:4) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 2, i, 1)
902 bounds(i, 1:2) = bounds(i, 1:2) - pw_pools(1)%pool%pw_grid%npts(1)/2 - 1
903 bounds(i, 3:4) = bounds(i, 3:4) - pw_pools(1)%pool%pw_grid%npts(2)/2 - 1
904 END DO
905 ntargets = 0
906 offset = -1
907 DO i = 0, pw_pools(1)%pool%pw_grid%para%group_size - 1
908 IF ((bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) .OR. &
909 (bo(2, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2))) THEN
910 ntargets = ntargets + 1
911 IF (offset == -1) offset = i
912 ELSE IF (bo(2, 1) .LT. bounds(i, 1)) THEN
913 EXIT
914 ELSE
915 cycle
916 END IF
917 END DO
918 ALLOCATE (mixed_cdft%source_list(ntargets))
919 ALLOCATE (mixed_cdft%source_list_bo(4, ntargets))
920 j = 1
921 DO i = offset, offset + ntargets - 1
922 mixed_cdft%source_list(j) = i
923 IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2)) THEN
924 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bo(2, 1), &
925 bounds(i, 3), bounds(i, 4)/)
926 ELSE IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) THEN
927 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bounds(i, 2), &
928 bounds(i, 3), bounds(i, 4)/)
929 ELSE
930 mixed_cdft%source_list_bo(:, j) = (/bounds(i, 1), bo(2, 1), &
931 bounds(i, 3), bounds(i, 4)/)
932 END IF
933 j = j + 1
934 END DO
935 ALLOCATE (mixed_cdft%source_list_save(ntargets), mixed_cdft%source_bo_save(4, ntargets))
936 ! We need to store backups of these arrays since they might get reallocated during dlb
937 mixed_cdft%source_list_save = mixed_cdft%source_list
938 mixed_cdft%source_bo_save = mixed_cdft%source_list_bo
939 DEALLOCATE (bounds)
940 END IF
941 ELSE
942 ! Create loggers to redirect the output of all CDFT states to different files
943 ! even when the states are treated in serial (the initial print of QS data [basis set etc] for
944 ! all states unfortunately goes to the first log file)
945 CALL force_env_get(force_env, root_section=root_section)
946 ALLOCATE (mixed_cdft%sub_logger(nforce_eval - 1))
947 DO i = 1, nforce_eval - 1
948 IF (force_env%para_env%is_source()) THEN
949 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT_NAME", &
950 c_val=input_file_path)
951 lp = len_trim(input_file_path)
952 input_file_path(lp + 1:len(input_file_path)) = "-r-"//adjustl(cp_to_string(i + 1))
953 lp = len_trim(input_file_path)
954 output_file_path = input_file_path(1:lp)//".out"
955 CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
956 file_action="WRITE", file_position="APPEND", &
957 unit_number=unit_nr)
958 ELSE
959 unit_nr = -1
960 END IF
961 CALL cp_logger_create(mixed_cdft%sub_logger(i)%p, &
962 para_env=force_env%para_env, &
963 default_global_unit_nr=unit_nr, &
964 close_global_unit_on_dealloc=.false.)
965 ! Try to use better names for the local log if it is not too late
966 CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
967 c_val=c_val)
968 IF (c_val /= "") THEN
969 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
970 local_filename=trim(c_val)//"_localLog")
971 END IF
972 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
973 IF (c_val /= "") THEN
974 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
975 local_filename=trim(c_val)//"_localLog")
976 END IF
977 mixed_cdft%sub_logger(i)%p%iter_info%project_name = c_val
978 CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
979 i_val=mixed_cdft%sub_logger(i)%p%iter_info%print_level)
980 END DO
981 IF (mixed_cdft%wfn_overlap_method) THEN
982 ! qs_kind_set
983 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
984 CALL force_env_get(force_env, root_section=root_section)
985 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
986 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
987 CALL section_vals_duplicate(force_env_sections, force_env_section, &
988 i_force_eval(2), i_force_eval(2))
989 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
990 i_rep_section=i_force_eval(1))
991 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
992 NULLIFY (qs_kind_set)
993 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
994 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
995 force_env%para_env, force_env_section)
996 mixed_cdft%qs_kind_set => qs_kind_set
997 DEALLOCATE (i_force_eval)
998 CALL section_vals_release(force_env_section)
999 mixed_cdft%qs_kind_set => qs_kind_set
1000 END IF
1001 CALL force_env_get(force_env=force_env, &
1002 force_env_section=force_env_section)
1003 END IF
1004 ! Deallocate settings temporaries
1005 DEALLOCATE (settings%grid_span)
1006 DEALLOCATE (settings%npts)
1007 DEALLOCATE (settings%spherical)
1008 DEALLOCATE (settings%rs_dims)
1009 DEALLOCATE (settings%odd)
1010 DEALLOCATE (settings%atoms)
1011 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
1012 DEALLOCATE (settings%coeffs)
1013 DEALLOCATE (settings%cutoffs)
1014 DEALLOCATE (settings%radii)
1015 DEALLOCATE (settings%si)
1016 DEALLOCATE (settings%sr)
1017 DEALLOCATE (settings%sb)
1018 DEALLOCATE (settings%cutoff)
1019 DEALLOCATE (settings%rel_cutoff)
1020 ! Setup mixed blacs_env for redistributing arrays during ET coupling calculation
1021 IF (mixed_env%do_mixed_et) THEN
1022 NULLIFY (root_section)
1023 CALL force_env_get(force_env, globenv=globenv, root_section=root_section)
1024 CALL cp_blacs_env_create(mixed_cdft%blacs_env, force_env%para_env, globenv%blacs_grid_layout, &
1025 globenv%blacs_repeatable)
1026 END IF
1027 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1028 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1029
1030 END SUBROUTINE mixed_cdft_init_structures
1031
1032! **************************************************************************************************
1033!> \brief Redistribute arrays needed for an ET coupling calculation from individual CDFT states to
1034!> the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel
1035!> simulations, the array processor distributions also change from N to 2N processors.
1036!> \param force_env the force_env that holds the CDFT states
1037!> \par History
1038!> 01.2017 created [Nico Holmberg]
1039! **************************************************************************************************
1040 SUBROUTINE mixed_cdft_redistribute_arrays(force_env)
1041 TYPE(force_env_type), POINTER :: force_env
1042
1043 INTEGER :: iforce_eval, ispin, ivar, ncol_overlap, &
1044 ncol_wmat, nforce_eval, nrow_overlap, &
1045 nrow_wmat, nspins, nvar
1046 INTEGER, ALLOCATABLE, DIMENSION(:) :: ncol_mo, nrow_mo
1047 LOGICAL :: uniform_occupation
1048 LOGICAL, ALLOCATABLE, DIMENSION(:) :: has_occupation_numbers
1049 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: occno_tmp
1050 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1051 TYPE(cp_fm_struct_type), POINTER :: fm_struct_mo, fm_struct_overlap, &
1052 fm_struct_tmp, fm_struct_wmat
1053 TYPE(cp_fm_type) :: matrix_s_tmp, mixed_matrix_s_tmp
1054 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: matrix_p_tmp, mixed_matrix_p_tmp, &
1055 mixed_wmat_tmp, mo_coeff_tmp, wmat_tmp
1056 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: mixed_mo_coeff
1057 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: density_matrix, w_matrix
1058 TYPE(dbcsr_type) :: desymm_tmp
1059 TYPE(dbcsr_type), POINTER :: mixed_matrix_s
1060 TYPE(dft_control_type), POINTER :: dft_control
1061 TYPE(force_env_type), POINTER :: force_env_qs
1062 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1063 TYPE(mixed_environment_type), POINTER :: mixed_env
1064 TYPE(qs_environment_type), POINTER :: qs_env
1065
1066 NULLIFY (mixed_env, mixed_cdft, qs_env, dft_control, fm_struct_mo, &
1067 fm_struct_wmat, fm_struct_overlap, fm_struct_tmp, &
1068 mixed_mo_coeff, mixed_matrix_s, density_matrix, blacs_env, w_matrix, force_env_qs)
1069 cpassert(ASSOCIATED(force_env))
1070 mixed_env => force_env%mixed_env
1071 nforce_eval = SIZE(force_env%sub_force_env)
1072 CALL get_mixed_env(mixed_env, cdft_control=mixed_cdft)
1073 cpassert(ASSOCIATED(mixed_cdft))
1074 CALL mixed_cdft_work_type_init(mixed_cdft%matrix)
1075 ! Get nspins and query for non-uniform occupation numbers
1076 ALLOCATE (has_occupation_numbers(nforce_eval))
1077 has_occupation_numbers = .false.
1078 DO iforce_eval = 1, nforce_eval
1079 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1080 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1081 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1082 qs_env => force_env_qs%qmmm_env%qs_env
1083 ELSE
1084 CALL force_env_get(force_env_qs, qs_env=qs_env)
1085 END IF
1086 CALL get_qs_env(qs_env, dft_control=dft_control)
1087 cpassert(ASSOCIATED(dft_control))
1088 nspins = dft_control%nspins
1089 IF (force_env_qs%para_env%is_source()) &
1090 has_occupation_numbers(iforce_eval) = ALLOCATED(dft_control%qs_control%cdft_control%occupations)
1091 END DO
1092 CALL force_env%para_env%sum(has_occupation_numbers(1))
1093 DO iforce_eval = 2, nforce_eval
1094 CALL force_env%para_env%sum(has_occupation_numbers(iforce_eval))
1095 IF (has_occupation_numbers(1) .NEQV. has_occupation_numbers(iforce_eval)) &
1096 CALL cp_abort(__location__, &
1097 "Mixing of uniform and non-uniform occupations is not allowed.")
1098 END DO
1099 uniform_occupation = .NOT. has_occupation_numbers(1)
1100 DEALLOCATE (has_occupation_numbers)
1101 ! Get number of weight functions per state as well as the type of each constraint
1102 nvar = SIZE(dft_control%qs_control%cdft_control%target)
1103 IF (.NOT. ALLOCATED(mixed_cdft%constraint_type)) THEN
1104 ALLOCATE (mixed_cdft%constraint_type(nvar, nforce_eval))
1105 mixed_cdft%constraint_type(:, :) = 0
1106 IF (mixed_cdft%identical_constraints) THEN
1107 DO ivar = 1, nvar
1108 mixed_cdft%constraint_type(ivar, :) = &
1109 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1110 END DO
1111 ELSE
1112 ! Possibly couple spin and charge constraints
1113 DO iforce_eval = 1, nforce_eval
1114 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1115 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1116 qs_env => force_env%sub_force_env(iforce_eval)%force_env%qmmm_env%qs_env
1117 ELSE
1118 CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, qs_env=qs_env)
1119 END IF
1120 CALL get_qs_env(qs_env, dft_control=dft_control)
1121 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1122 DO ivar = 1, nvar
1123 mixed_cdft%constraint_type(ivar, iforce_eval) = &
1124 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1125 END DO
1126 END IF
1127 END DO
1128 CALL force_env%para_env%sum(mixed_cdft%constraint_type)
1129 END IF
1130 END IF
1131 ! Transfer data from sub_force_envs to temporaries
1132 ALLOCATE (mixed_cdft%matrix%mixed_mo_coeff(nforce_eval, nspins))
1133 mixed_mo_coeff => mixed_cdft%matrix%mixed_mo_coeff
1134 ALLOCATE (mixed_cdft%matrix%w_matrix(nforce_eval, nvar))
1135 w_matrix => mixed_cdft%matrix%w_matrix
1136 CALL dbcsr_init_p(mixed_cdft%matrix%mixed_matrix_s)
1137 mixed_matrix_s => mixed_cdft%matrix%mixed_matrix_s
1138 IF (mixed_cdft%calculate_metric) THEN
1139 ALLOCATE (mixed_cdft%matrix%density_matrix(nforce_eval, nspins))
1140 density_matrix => mixed_cdft%matrix%density_matrix
1141 END IF
1142 ALLOCATE (mo_coeff_tmp(nforce_eval, nspins), wmat_tmp(nforce_eval, nvar))
1143 ALLOCATE (nrow_mo(nspins), ncol_mo(nspins))
1144 IF (mixed_cdft%calculate_metric) ALLOCATE (matrix_p_tmp(nforce_eval, nspins))
1145 IF (.NOT. uniform_occupation) THEN
1146 ALLOCATE (mixed_cdft%occupations(nforce_eval, nspins))
1147 ALLOCATE (occno_tmp(nforce_eval, nspins))
1148 END IF
1149 DO iforce_eval = 1, nforce_eval
1150 ! Temporary arrays need to be nulled on every process
1151 DO ispin = 1, nspins
1152 ! Valgrind 3.12/gfortran 4.8.4 oddly complains here (unconditional jump)
1153 ! if mixed_cdft%calculate_metric = .FALSE. and the need to null the array
1154 ! is queried with IF (mixed_cdft%calculate_metric) &
1155 IF (.NOT. uniform_occupation) &
1156 NULLIFY (occno_tmp(iforce_eval, ispin)%array)
1157 END DO
1158 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1159 ! From this point onward, we access data local to the sub_force_envs
1160 ! Get qs_env
1161 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1162 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1163 qs_env => force_env_qs%qmmm_env%qs_env
1164 ELSE
1165 CALL force_env_get(force_env_qs, qs_env=qs_env)
1166 END IF
1167 CALL get_qs_env(qs_env, dft_control=dft_control, blacs_env=blacs_env)
1168 ! Store dimensions of the transferred arrays
1169 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%matrix_s%matrix, &
1170 nfullrows_total=nrow_overlap, nfullcols_total=ncol_overlap)
1171 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%wmat(1)%matrix, &
1172 nfullrows_total=nrow_wmat, nfullcols_total=ncol_wmat)
1173 ! MO Coefficients
1174 DO ispin = 1, nspins
1175 CALL cp_fm_get_info(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1176 ncol_global=ncol_mo(ispin), nrow_global=nrow_mo(ispin))
1177 CALL cp_fm_create(matrix=mo_coeff_tmp(iforce_eval, ispin), &
1178 matrix_struct=dft_control%qs_control%cdft_control%mo_coeff(ispin)%matrix_struct, &
1179 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1180 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1181 CALL cp_fm_to_fm(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1182 mo_coeff_tmp(iforce_eval, ispin))
1183 END DO
1184 CALL cp_fm_release(dft_control%qs_control%cdft_control%mo_coeff)
1185 ! Matrix representation(s) of the weight function(s) (dbcsr -> fm)
1186 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_wmat, ncol_global=ncol_wmat, context=blacs_env, &
1187 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env, &
1188 square_blocks=.true.)
1189 DO ivar = 1, nvar
1190 CALL cp_fm_create(wmat_tmp(iforce_eval, ivar), fm_struct_tmp, name="w_matrix")
1191 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%wmat(ivar)%matrix, desymm_tmp)
1192 CALL copy_dbcsr_to_fm(desymm_tmp, wmat_tmp(iforce_eval, ivar))
1193 CALL dbcsr_release(desymm_tmp)
1194 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%wmat(ivar)%matrix)
1195 END DO
1196 DEALLOCATE (dft_control%qs_control%cdft_control%wmat)
1197 CALL cp_fm_struct_release(fm_struct_tmp)
1198 ! Overlap matrix is the same for all sub_force_envs, so we just copy the first one (dbcsr -> fm)
1199 IF (iforce_eval == 1) THEN
1200 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_overlap, &
1201 ncol_global=ncol_overlap, context=blacs_env, &
1202 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1203 CALL cp_fm_create(matrix_s_tmp, fm_struct_tmp, name="s_matrix")
1204 CALL cp_fm_struct_release(fm_struct_tmp)
1205 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_s%matrix, desymm_tmp)
1206 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_s_tmp)
1207 CALL dbcsr_release(desymm_tmp)
1208 END IF
1209 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_s%matrix)
1210 ! Density_matrix (dbcsr -> fm)
1211 IF (mixed_cdft%calculate_metric) THEN
1212 DO ispin = 1, nspins
1213 ! Size AOxAO
1214 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ncol_overlap, &
1215 ncol_global=ncol_overlap, context=blacs_env, &
1216 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1217 CALL cp_fm_create(matrix_p_tmp(iforce_eval, ispin), fm_struct_tmp, name="dm_matrix")
1218 CALL cp_fm_struct_release(fm_struct_tmp)
1219 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix, desymm_tmp)
1220 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_p_tmp(iforce_eval, ispin))
1221 CALL dbcsr_release(desymm_tmp)
1222 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix)
1223 END DO
1224 DEALLOCATE (dft_control%qs_control%cdft_control%matrix_p)
1225 END IF
1226 ! Occupation numbers
1227 IF (.NOT. uniform_occupation) THEN
1228 DO ispin = 1, nspins
1229 IF (ncol_mo(ispin) /= SIZE(dft_control%qs_control%cdft_control%occupations(ispin)%array)) &
1230 cpabort("Array dimensions dont match.")
1231 IF (force_env_qs%para_env%is_source()) THEN
1232 ALLOCATE (occno_tmp(iforce_eval, ispin)%array(ncol_mo(ispin)))
1233 occno_tmp(iforce_eval, ispin)%array = dft_control%qs_control%cdft_control%occupations(ispin)%array
1234 END IF
1235 DEALLOCATE (dft_control%qs_control%cdft_control%occupations(ispin)%array)
1236 END DO
1237 DEALLOCATE (dft_control%qs_control%cdft_control%occupations)
1238 END IF
1239 END DO
1240 ! Create needed fm structs
1241 CALL cp_fm_struct_create(fm_struct_wmat, nrow_global=nrow_wmat, ncol_global=ncol_wmat, &
1242 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1243 CALL cp_fm_struct_create(fm_struct_overlap, nrow_global=nrow_overlap, ncol_global=ncol_overlap, &
1244 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1245 ! Redistribute arrays with copy_general (this is not optimal for dbcsr matrices but...)
1246 ! We use this method for the serial case (mixed_cdft%run_type == mixed_cdft_serial) as well to move the arrays to the
1247 ! correct blacs_env, which is impossible using a simple copy of the arrays
1248 ALLOCATE (mixed_wmat_tmp(nforce_eval, nvar))
1249 IF (mixed_cdft%calculate_metric) &
1250 ALLOCATE (mixed_matrix_p_tmp(nforce_eval, nspins))
1251 DO iforce_eval = 1, nforce_eval
1252 ! MO coefficients
1253 DO ispin = 1, nspins
1254 NULLIFY (fm_struct_mo)
1255 CALL cp_fm_struct_create(fm_struct_mo, nrow_global=nrow_mo(ispin), ncol_global=ncol_mo(ispin), &
1256 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1257 CALL cp_fm_create(matrix=mixed_mo_coeff(iforce_eval, ispin), &
1258 matrix_struct=fm_struct_mo, &
1259 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1260 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1261 CALL cp_fm_copy_general(mo_coeff_tmp(iforce_eval, ispin), &
1262 mixed_mo_coeff(iforce_eval, ispin), &
1263 mixed_cdft%blacs_env%para_env)
1264 CALL cp_fm_release(mo_coeff_tmp(iforce_eval, ispin))
1265 CALL cp_fm_struct_release(fm_struct_mo)
1266 END DO
1267 ! Weight
1268 DO ivar = 1, nvar
1269 NULLIFY (w_matrix(iforce_eval, ivar)%matrix)
1270 CALL dbcsr_init_p(w_matrix(iforce_eval, ivar)%matrix)
1271 CALL cp_fm_create(matrix=mixed_wmat_tmp(iforce_eval, ivar), &
1272 matrix_struct=fm_struct_wmat, &
1273 name="WEIGHT_"//trim(adjustl(cp_to_string(iforce_eval)))//"_MATRIX")
1274 CALL cp_fm_copy_general(wmat_tmp(iforce_eval, ivar), &
1275 mixed_wmat_tmp(iforce_eval, ivar), &
1276 mixed_cdft%blacs_env%para_env)
1277 CALL cp_fm_release(wmat_tmp(iforce_eval, ivar))
1278 ! (fm -> dbcsr)
1279 CALL copy_fm_to_dbcsr_bc(mixed_wmat_tmp(iforce_eval, ivar), &
1280 w_matrix(iforce_eval, ivar)%matrix)
1281 CALL cp_fm_release(mixed_wmat_tmp(iforce_eval, ivar))
1282 END DO
1283 ! Density matrix (fm -> dbcsr)
1284 IF (mixed_cdft%calculate_metric) THEN
1285 DO ispin = 1, nspins
1286 NULLIFY (density_matrix(iforce_eval, ispin)%matrix)
1287 CALL dbcsr_init_p(density_matrix(iforce_eval, ispin)%matrix)
1288 CALL cp_fm_create(matrix=mixed_matrix_p_tmp(iforce_eval, ispin), &
1289 matrix_struct=fm_struct_overlap, &
1290 name="DENSITY_"//trim(adjustl(cp_to_string(iforce_eval)))//"_"// &
1291 trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1292 CALL cp_fm_copy_general(matrix_p_tmp(iforce_eval, ispin), &
1293 mixed_matrix_p_tmp(iforce_eval, ispin), &
1294 mixed_cdft%blacs_env%para_env)
1295 CALL cp_fm_release(matrix_p_tmp(iforce_eval, ispin))
1296 CALL copy_fm_to_dbcsr_bc(mixed_matrix_p_tmp(iforce_eval, ispin), &
1297 density_matrix(iforce_eval, ispin)%matrix)
1298 CALL cp_fm_release(mixed_matrix_p_tmp(iforce_eval, ispin))
1299 END DO
1300 END IF
1301 END DO
1302 CALL cp_fm_struct_release(fm_struct_wmat)
1303 DEALLOCATE (mo_coeff_tmp, wmat_tmp, mixed_wmat_tmp)
1304 IF (mixed_cdft%calculate_metric) THEN
1305 DEALLOCATE (matrix_p_tmp)
1306 DEALLOCATE (mixed_matrix_p_tmp)
1307 END IF
1308 ! Overlap (fm -> dbcsr)
1309 CALL cp_fm_create(matrix=mixed_matrix_s_tmp, &
1310 matrix_struct=fm_struct_overlap, &
1311 name="OVERLAP_MATRIX")
1312 CALL cp_fm_struct_release(fm_struct_overlap)
1313 CALL cp_fm_copy_general(matrix_s_tmp, &
1314 mixed_matrix_s_tmp, &
1315 mixed_cdft%blacs_env%para_env)
1316 CALL cp_fm_release(matrix_s_tmp)
1317 CALL copy_fm_to_dbcsr_bc(mixed_matrix_s_tmp, mixed_matrix_s)
1318 CALL cp_fm_release(mixed_matrix_s_tmp)
1319 ! Occupation numbers
1320 IF (.NOT. uniform_occupation) THEN
1321 DO iforce_eval = 1, nforce_eval
1322 DO ispin = 1, nspins
1323 ALLOCATE (mixed_cdft%occupations(iforce_eval, ispin)%array(ncol_mo(ispin)))
1324 mixed_cdft%occupations(iforce_eval, ispin)%array = 0.0_dp
1325 IF (ASSOCIATED(occno_tmp(iforce_eval, ispin)%array)) THEN
1326 mixed_cdft%occupations(iforce_eval, ispin)%array = occno_tmp(iforce_eval, ispin)%array
1327 DEALLOCATE (occno_tmp(iforce_eval, ispin)%array)
1328 END IF
1329 CALL force_env%para_env%sum(mixed_cdft%occupations(iforce_eval, ispin)%array)
1330 END DO
1331 END DO
1332 DEALLOCATE (occno_tmp)
1333 END IF
1334 DEALLOCATE (ncol_mo, nrow_mo)
1335
1336 END SUBROUTINE mixed_cdft_redistribute_arrays
1337! **************************************************************************************************
1338!> \brief Routine to print out the electronic coupling(s) between CDFT states.
1339!> \param force_env the force_env that holds the CDFT states
1340!> \par History
1341!> 11.17 created [Nico Holmberg]
1342! **************************************************************************************************
1343 SUBROUTINE mixed_cdft_print_couplings(force_env)
1344 TYPE(force_env_type), POINTER :: force_env
1345
1346 INTEGER :: iounit, ipermutation, istate, ivar, &
1347 jstate, nforce_eval, npermutations, &
1348 nvar
1349 TYPE(cp_logger_type), POINTER :: logger
1350 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1351 TYPE(section_vals_type), POINTER :: force_env_section, print_section
1352
1353 NULLIFY (print_section, mixed_cdft)
1354
1355 logger => cp_get_default_logger()
1356 cpassert(ASSOCIATED(force_env))
1357 CALL force_env_get(force_env=force_env, &
1358 force_env_section=force_env_section)
1359 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1360 cpassert(ASSOCIATED(mixed_cdft))
1361 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1362 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
1363 !
1364 cpassert(ALLOCATED(mixed_cdft%results%strength))
1365 cpassert(ALLOCATED(mixed_cdft%results%W_diagonal))
1366 cpassert(ALLOCATED(mixed_cdft%results%S))
1367 cpassert(ALLOCATED(mixed_cdft%results%energy))
1368 nforce_eval = SIZE(force_env%sub_force_env)
1369 nvar = SIZE(mixed_cdft%results%strength, 1)
1370 npermutations = nforce_eval*(nforce_eval - 1)/2 ! Size of upper triangular part
1371 IF (iounit > 0) THEN
1372 WRITE (iounit, '(/,T3,A,T66)') &
1373 '------------------------- CDFT coupling information --------------------------'
1374 WRITE (iounit, '(T3,A,T66,(3X,F12.2))') &
1375 'Information at step (fs):', mixed_cdft%sim_step*mixed_cdft%sim_dt
1376 DO ipermutation = 1, npermutations
1377 CALL map_permutation_to_states(nforce_eval, ipermutation, istate, jstate)
1378 WRITE (iounit, '(/,T3,A)') repeat('#', 44)
1379 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### CDFT states I =', istate, ' and J = ', jstate, ' ######'
1380 WRITE (iounit, '(T3,A)') repeat('#', 44)
1381 DO ivar = 1, nvar
1382 IF (ivar > 1) &
1383 WRITE (iounit, '(A)') ''
1384 WRITE (iounit, '(T3,A,T60,(3X,I18))') 'Atomic group:', ivar
1385 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1386 'Strength of constraint I:', mixed_cdft%results%strength(ivar, istate)
1387 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1388 'Strength of constraint J:', mixed_cdft%results%strength(ivar, jstate)
1389 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1390 'Final value of constraint I:', mixed_cdft%results%W_diagonal(ivar, istate)
1391 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1392 'Final value of constraint J:', mixed_cdft%results%W_diagonal(ivar, jstate)
1393 END DO
1394 WRITE (iounit, '(/,T3,A,T60,(3X,F18.12))') &
1395 'Overlap between states I and J:', mixed_cdft%results%S(istate, jstate)
1396 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1397 'Charge transfer energy (J-I) (Hartree):', (mixed_cdft%results%energy(jstate) - mixed_cdft%results%energy(istate))
1398 WRITE (iounit, *)
1399 IF (ALLOCATED(mixed_cdft%results%rotation)) THEN
1400 IF (abs(mixed_cdft%results%rotation(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1401 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1402 'Diabatic electronic coupling (rotation, mHartree):', &
1403 abs(mixed_cdft%results%rotation(ipermutation)*1.0e3_dp)
1404 ELSE
1405 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1406 'Diabatic electronic coupling (rotation, microHartree):', &
1407 abs(mixed_cdft%results%rotation(ipermutation)*1.0e6_dp)
1408 END IF
1409 END IF
1410 IF (ALLOCATED(mixed_cdft%results%lowdin)) THEN
1411 IF (abs(mixed_cdft%results%lowdin(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1412 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1413 'Diabatic electronic coupling (Lowdin, mHartree):', &
1414 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e3_dp)
1415 ELSE
1416 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1417 'Diabatic electronic coupling (Lowdin, microHartree):', &
1418 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e6_dp)
1419 END IF
1420 END IF
1421 IF (ALLOCATED(mixed_cdft%results%wfn)) THEN
1422 IF (mixed_cdft%results%wfn(ipermutation)*1.0e3_dp .GE. 0.1_dp) THEN
1423 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1424 'Diabatic electronic coupling (wfn overlap, mHartree):', &
1425 abs(mixed_cdft%results%wfn(ipermutation)*1.0e3_dp)
1426 ELSE
1427 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1428 'Diabatic electronic coupling (wfn overlap, microHartree):', &
1429 abs(mixed_cdft%results%wfn(ipermutation)*1.0e6_dp)
1430 END IF
1431 END IF
1432 IF (ALLOCATED(mixed_cdft%results%nonortho)) THEN
1433 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1434 'Diabatic electronic coupling (nonorthogonal, Hartree):', mixed_cdft%results%nonortho(ipermutation)
1435 END IF
1436 IF (ALLOCATED(mixed_cdft%results%metric)) THEN
1437 WRITE (iounit, *)
1438 IF (SIZE(mixed_cdft%results%metric, 2) == 1) THEN
1439 WRITE (iounit, '(T3,A,T66,(3X,F12.6))') &
1440 'Coupling reliability metric (0 is ideal):', mixed_cdft%results%metric(ipermutation, 1)
1441 ELSE
1442 WRITE (iounit, '(T3,A,T54,(3X,2F12.6))') &
1443 'Coupling reliability metric (0 is ideal):', &
1444 mixed_cdft%results%metric(ipermutation, 1), mixed_cdft%results%metric(ipermutation, 2)
1445 END IF
1446 END IF
1447 END DO
1448 WRITE (iounit, '(T3,A)') &
1449 '------------------------------------------------------------------------------'
1450 END IF
1451 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1452 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1453
1454 END SUBROUTINE mixed_cdft_print_couplings
1455
1456! **************************************************************************************************
1457!> \brief Release storage reserved for mixed CDFT matrices
1458!> \param force_env the force_env that holds the CDFT states
1459!> \par History
1460!> 11.17 created [Nico Holmberg]
1461! **************************************************************************************************
1462 SUBROUTINE mixed_cdft_release_work(force_env)
1463 TYPE(force_env_type), POINTER :: force_env
1464
1465 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1466
1467 NULLIFY (mixed_cdft)
1468
1469 cpassert(ASSOCIATED(force_env))
1470 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1471 cpassert(ASSOCIATED(mixed_cdft))
1472 CALL mixed_cdft_result_type_release(mixed_cdft%results)
1473
1474 END SUBROUTINE mixed_cdft_release_work
1475
1476! **************************************************************************************************
1477!> \brief Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the
1478!> off-diagonal element that corresponds to the permutation index. Assumes that the permutation
1479!> index was computed by going through the upper triangular part of the input matrix row-by-row.
1480!> \param n the size of the symmetric matrix
1481!> \param ipermutation the permutation index
1482!> \param i the row index corresponding to ipermutation
1483!> \param j the column index corresponding to ipermutation
1484! **************************************************************************************************
1485 SUBROUTINE map_permutation_to_states(n, ipermutation, i, j)
1486 INTEGER, INTENT(IN) :: n, ipermutation
1487 INTEGER, INTENT(OUT) :: i, j
1488
1489 INTEGER :: kcol, kpermutation, krow, npermutations
1490
1491 npermutations = n*(n - 1)/2 ! Size of upper triangular part
1492 IF (ipermutation > npermutations) &
1493 cpabort("Permutation index out of bounds")
1494 kpermutation = 0
1495 DO krow = 1, n
1496 DO kcol = krow + 1, n
1497 kpermutation = kpermutation + 1
1498 IF (kpermutation == ipermutation) THEN
1499 i = krow
1500 j = kcol
1501 RETURN
1502 END IF
1503 END DO
1504 END DO
1505
1506 END SUBROUTINE map_permutation_to_states
1507
1508! **************************************************************************************************
1509!> \brief Determine confinement bounds along confinement dir (hardcoded to be z)
1510!> and determine the number of nonzero entries
1511!> Optionally zero entries below a given threshold
1512!> \param fun input 3D potential (real space)
1513!> \param th threshold for screening values
1514!> \param just_zero determines if fun should only be zeroed without returning bounds/work
1515!> \param bounds the confinement bounds: fun is nonzero only between these values along 3rd dimension
1516!> \param work an estimate of the total number of grid points where fun is nonzero
1517! **************************************************************************************************
1518 SUBROUTINE hfun_zero(fun, th, just_zero, bounds, work)
1519 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: fun
1520 REAL(kind=dp), INTENT(IN) :: th
1521 LOGICAL :: just_zero
1522 INTEGER, OPTIONAL :: bounds(2), work
1523
1524 INTEGER :: i1, i2, i3, lb, n1, n2, n3, nzeroed, &
1525 nzeroed_total, ub
1526 LOGICAL :: lb_final, ub_final
1527
1528 n1 = SIZE(fun, 1)
1529 n2 = SIZE(fun, 2)
1530 n3 = SIZE(fun, 3)
1531 nzeroed_total = 0
1532 IF (.NOT. just_zero) THEN
1533 cpassert(PRESENT(bounds))
1534 cpassert(PRESENT(work))
1535 lb = 1
1536 lb_final = .false.
1537 ub_final = .false.
1538 END IF
1539 DO i3 = 1, n3
1540 IF (.NOT. just_zero) nzeroed = 0
1541 DO i2 = 1, n2
1542 DO i1 = 1, n1
1543 IF (fun(i1, i2, i3) < th) THEN
1544 IF (.NOT. just_zero) THEN
1545 nzeroed = nzeroed + 1
1546 nzeroed_total = nzeroed_total + 1
1547 ELSE
1548 fun(i1, i2, i3) = 0.0_dp
1549 END IF
1550 END IF
1551 END DO
1552 END DO
1553 IF (.NOT. just_zero) THEN
1554 IF (nzeroed == (n2*n1)) THEN
1555 IF (.NOT. lb_final) THEN
1556 lb = i3
1557 ELSE IF (.NOT. ub_final) THEN
1558 ub = i3
1559 ub_final = .true.
1560 END IF
1561 ELSE
1562 IF (.NOT. lb_final) lb_final = .true.
1563 IF (ub_final) ub_final = .false. ! Safeguard against "holes"
1564 END IF
1565 END IF
1566 END DO
1567 IF (.NOT. just_zero) THEN
1568 IF (.NOT. ub_final) ub = n3
1569 bounds(1) = lb
1570 bounds(2) = ub
1571 bounds = bounds - (n3/2) - 1
1572 work = n3*n2*n1 - nzeroed_total
1573 END IF
1574
1575 END SUBROUTINE hfun_zero
1576
1577! **************************************************************************************************
1578!> \brief Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
1579!> \param force_env the force_env that holds the CDFT states
1580!> \param blocks list of CDFT states defining the matrix blocks
1581!> \param ignore_excited flag that determines if excited states resulting from the block
1582!> diagonalization process should be ignored
1583!> \param nrecursion integer that determines how many steps of recursive block diagonalization
1584!> is performed (1 if disabled)
1585!> \par History
1586!> 01.18 created [Nico Holmberg]
1587! **************************************************************************************************
1588 SUBROUTINE mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
1589 TYPE(force_env_type), POINTER :: force_env
1590 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:), &
1591 INTENT(OUT) :: blocks
1592 LOGICAL, INTENT(OUT) :: ignore_excited
1593 INTEGER, INTENT(OUT) :: nrecursion
1594
1595 INTEGER :: i, j, k, l, nblk, nforce_eval
1596 INTEGER, DIMENSION(:), POINTER :: tmplist
1597 LOGICAL :: do_recursive, explicit, has_duplicates
1598 TYPE(section_vals_type), POINTER :: block_section, force_env_section
1599
1600 EXTERNAL :: dsygv
1601
1602 NULLIFY (force_env_section, block_section)
1603 cpassert(ASSOCIATED(force_env))
1604 nforce_eval = SIZE(force_env%sub_force_env)
1605
1606 CALL force_env_get(force_env=force_env, &
1607 force_env_section=force_env_section)
1608 block_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%BLOCK_DIAGONALIZE")
1609
1610 CALL section_vals_get(block_section, explicit=explicit)
1611 IF (.NOT. explicit) &
1612 CALL cp_abort(__location__, &
1613 "Block diagonalization of CDFT Hamiltonian was requested, but the "// &
1614 "corresponding input section is missing!")
1615
1616 CALL section_vals_val_get(block_section, "BLOCK", n_rep_val=nblk)
1617 ALLOCATE (blocks(nblk))
1618 DO i = 1, nblk
1619 NULLIFY (blocks(i)%array)
1620 CALL section_vals_val_get(block_section, "BLOCK", i_rep_val=i, i_vals=tmplist)
1621 IF (SIZE(tmplist) < 1) &
1622 cpabort("Each BLOCK must contain at least 1 state.")
1623 ALLOCATE (blocks(i)%array(SIZE(tmplist)))
1624 blocks(i)%array(:) = tmplist(:)
1625 END DO
1626 CALL section_vals_val_get(block_section, "IGNORE_EXCITED", l_val=ignore_excited)
1627 CALL section_vals_val_get(block_section, "RECURSIVE_DIAGONALIZATION", l_val=do_recursive)
1628 ! Check that the requested states exist
1629 DO i = 1, nblk
1630 DO j = 1, SIZE(blocks(i)%array)
1631 IF (blocks(i)%array(j) < 1 .OR. blocks(i)%array(j) > nforce_eval) &
1632 cpabort("Requested state does not exist.")
1633 END DO
1634 END DO
1635 ! Check for duplicates
1636 has_duplicates = .false.
1637 DO i = 1, nblk
1638 ! Within same block
1639 DO j = 1, SIZE(blocks(i)%array)
1640 DO k = j + 1, SIZE(blocks(i)%array)
1641 IF (blocks(i)%array(j) == blocks(i)%array(k)) has_duplicates = .true.
1642 END DO
1643 END DO
1644 ! Within different blocks
1645 DO j = i + 1, nblk
1646 DO k = 1, SIZE(blocks(i)%array)
1647 DO l = 1, SIZE(blocks(j)%array)
1648 IF (blocks(i)%array(k) == blocks(j)%array(l)) has_duplicates = .true.
1649 END DO
1650 END DO
1651 END DO
1652 END DO
1653 IF (has_duplicates) cpabort("Duplicate states are not allowed.")
1654 nrecursion = 1
1655 IF (do_recursive) THEN
1656 IF (modulo(nblk, 2) /= 0) THEN
1657 CALL cp_warn(__location__, &
1658 "Number of blocks not divisible with 2. Recursive diagonalization not possible. "// &
1659 "Calculation proceeds without.")
1660 nrecursion = 1
1661 ELSE
1662 nrecursion = nblk/2
1663 END IF
1664 IF (nrecursion /= 1 .AND. .NOT. ignore_excited) &
1665 CALL cp_abort(__location__, &
1666 "Keyword IGNORE_EXCITED must be active for recursive diagonalization.")
1667 END IF
1668
1669 END SUBROUTINE mixed_cdft_read_block_diag
1670
1671! **************************************************************************************************
1672!> \brief Assembles the matrix blocks from the mixed CDFT Hamiltonian.
1673!> \param mixed_cdft the env that holds the CDFT states
1674!> \param blocks list of CDFT states defining the matrix blocks
1675!> \param H_block list of Hamiltonian matrix blocks
1676!> \param S_block list of overlap matrix blocks
1677!> \par History
1678!> 01.18 created [Nico Holmberg]
1679! **************************************************************************************************
1680 SUBROUTINE mixed_cdft_get_blocks(mixed_cdft, blocks, H_block, S_block)
1681 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1682 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1683 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1684 INTENT(OUT) :: h_block, s_block
1685
1686 INTEGER :: i, icol, irow, j, k, nblk
1687
1688 EXTERNAL :: dsygv
1689
1690 cpassert(ASSOCIATED(mixed_cdft))
1691
1692 nblk = SIZE(blocks)
1693 ALLOCATE (h_block(nblk), s_block(nblk))
1694 DO i = 1, nblk
1695 NULLIFY (h_block(i)%array)
1696 NULLIFY (s_block(i)%array)
1697 ALLOCATE (h_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1698 ALLOCATE (s_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1699 icol = 0
1700 DO j = 1, SIZE(blocks(i)%array)
1701 irow = 0
1702 icol = icol + 1
1703 DO k = 1, SIZE(blocks(i)%array)
1704 irow = irow + 1
1705 h_block(i)%array(irow, icol) = mixed_cdft%results%H(blocks(i)%array(k), blocks(i)%array(j))
1706 s_block(i)%array(irow, icol) = mixed_cdft%results%S(blocks(i)%array(k), blocks(i)%array(j))
1707 END DO
1708 END DO
1709 ! Check that none of the interaction energies is repulsive
1710 IF (any(h_block(i)%array .GE. 0.0_dp)) &
1711 CALL cp_abort(__location__, &
1712 "At least one of the interaction energies within block "//trim(adjustl(cp_to_string(i)))// &
1713 " is repulsive.")
1714 END DO
1715
1716 END SUBROUTINE mixed_cdft_get_blocks
1717
1718! **************************************************************************************************
1719!> \brief Diagonalizes each of the matrix blocks.
1720!> \param blocks list of CDFT states defining the matrix blocks
1721!> \param H_block list of Hamiltonian matrix blocks
1722!> \param S_block list of overlap matrix blocks
1723!> \param eigenvalues list of eigenvalues for each block
1724!> \par History
1725!> 01.18 created [Nico Holmberg]
1726! **************************************************************************************************
1727 SUBROUTINE mixed_cdft_diagonalize_blocks(blocks, H_block, S_block, eigenvalues)
1728 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1729 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block, s_block
1730 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1731 INTENT(OUT) :: eigenvalues
1732
1733 INTEGER :: i, info, nblk, work_array_size
1734 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: work
1735 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat_copy, s_mat_copy
1736
1737 EXTERNAL :: dsygv
1738
1739 nblk = SIZE(blocks)
1740 ALLOCATE (eigenvalues(nblk))
1741 DO i = 1, nblk
1742 NULLIFY (eigenvalues(i)%array)
1743 ALLOCATE (eigenvalues(i)%array(SIZE(blocks(i)%array)))
1744 eigenvalues(i)%array = 0.0_dp
1745 ! Workspace query
1746 ALLOCATE (work(1))
1747 info = 0
1748 ALLOCATE (h_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1749 ALLOCATE (s_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1750 h_mat_copy(:, :) = h_block(i)%array(:, :) ! Need explicit copies because dsygv destroys original values
1751 s_mat_copy(:, :) = s_block(i)%array(:, :)
1752 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_mat_copy, SIZE(blocks(i)%array), &
1753 s_mat_copy, SIZE(blocks(i)%array), eigenvalues(i)%array, work, -1, info)
1754 work_array_size = nint(work(1))
1755 DEALLOCATE (h_mat_copy, s_mat_copy)
1756 ! Allocate work array
1757 DEALLOCATE (work)
1758 ALLOCATE (work(work_array_size))
1759 work = 0.0_dp
1760 ! Solve Hc = eSc
1761 info = 0
1762 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_block(i)%array, SIZE(blocks(i)%array), &
1763 s_block(i)%array, SIZE(blocks(i)%array), eigenvalues(i)%array, work, work_array_size, info)
1764 IF (info /= 0) THEN
1765 IF (info > SIZE(blocks(i)%array)) THEN
1766 cpabort("Matrix S is not positive definite")
1767 ELSE
1768 cpabort("Diagonalization of H matrix failed.")
1769 END IF
1770 END IF
1771 DEALLOCATE (work)
1772 END DO
1773
1774 END SUBROUTINE mixed_cdft_diagonalize_blocks
1775
1776! **************************************************************************************************
1777!> \brief Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
1778!> \param mixed_cdft the env that holds the CDFT states
1779!> \param blocks list of CDFT states defining the matrix blocks
1780!> \param H_block list of Hamiltonian matrix blocks
1781!> \param eigenvalues list of eigenvalues for each block
1782!> \param n size of the new Hamiltonian and overlap matrices
1783!> \param iounit the output unit
1784!> \par History
1785!> 01.18 created [Nico Holmberg]
1786! **************************************************************************************************
1787 SUBROUTINE mixed_cdft_assemble_block_diag(mixed_cdft, blocks, H_block, eigenvalues, &
1788 n, iounit)
1789 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1790 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1791 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block
1792 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1793 INTEGER :: n, iounit
1794
1795 CHARACTER(LEN=20) :: ilabel, jlabel
1796 CHARACTER(LEN=3) :: tmp
1797 INTEGER :: i, icol, ipermutation, irow, j, k, l, &
1798 nblk, npermutations
1799 LOGICAL :: ignore_excited
1800 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat, h_offdiag, s_mat, s_offdiag
1801
1802 EXTERNAL :: dsygv
1803
1804 ALLOCATE (h_mat(n, n), s_mat(n, n))
1805 nblk = SIZE(blocks)
1806 ignore_excited = (nblk == n)
1807 ! The diagonal contains the eigenvalues of each block
1808 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Eigenvalues of the block diagonalized states"
1809 h_mat(:, :) = 0.0_dp
1810 s_mat(:, :) = 0.0_dp
1811 k = 1
1812 DO i = 1, nblk
1813 IF (iounit > 0) WRITE (iounit, '(T6,A,I3)') "Block", i
1814 DO j = 1, SIZE(eigenvalues(i)%array)
1815 h_mat(k, k) = eigenvalues(i)%array(j)
1816 s_mat(k, k) = 1.0_dp
1817 k = k + 1
1818 IF (iounit > 0) THEN
1819 IF (j == 1) THEN
1820 WRITE (iounit, '(T9,A,T58,(3X,F20.14))') 'Ground state energy:', eigenvalues(i)%array(j)
1821 ELSE
1822 WRITE (iounit, '(T9,A,I2,A,T58,(3X,F20.14))') &
1823 'Excited state (', j - 1, ' ) energy:', eigenvalues(i)%array(j)
1824 END IF
1825 END IF
1826 IF (ignore_excited .AND. j == 1) EXIT
1827 END DO
1828 END DO
1829 ! Transform the off-diagonal blocks using the eigenvectors of each block
1830 npermutations = nblk*(nblk - 1)/2
1831 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Interactions between block diagonalized states"
1832 DO ipermutation = 1, npermutations
1833 CALL map_permutation_to_states(nblk, ipermutation, i, j)
1834 ! Get the untransformed off-diagonal block
1835 ALLOCATE (h_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1836 ALLOCATE (s_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1837 icol = 0
1838 DO k = 1, SIZE(blocks(j)%array)
1839 irow = 0
1840 icol = icol + 1
1841 DO l = 1, SIZE(blocks(i)%array)
1842 irow = irow + 1
1843 h_offdiag(irow, icol) = mixed_cdft%results%H(blocks(i)%array(l), blocks(j)%array(k))
1844 s_offdiag(irow, icol) = mixed_cdft%results%S(blocks(i)%array(l), blocks(j)%array(k))
1845 END DO
1846 END DO
1847 ! Check that none of the interaction energies is repulsive
1848 IF (any(h_offdiag .GE. 0.0_dp)) &
1849 CALL cp_abort(__location__, &
1850 "At least one of the interaction energies between blocks "//trim(adjustl(cp_to_string(i)))// &
1851 " and "//trim(adjustl(cp_to_string(j)))//" is repulsive.")
1852 ! Now transform: C_i^T * H * C_j
1853 h_offdiag(:, :) = matmul(h_offdiag, h_block(j)%array)
1854 h_offdiag(:, :) = matmul(transpose(h_block(i)%array), h_offdiag)
1855 s_offdiag(:, :) = matmul(s_offdiag, h_block(j)%array)
1856 s_offdiag(:, :) = matmul(transpose(h_block(i)%array), s_offdiag)
1857 ! Make sure the transformation preserves the sign of elements in the S and H matrices
1858 ! The S/H matrices contain only positive/negative values so that any sign flipping occurs in the
1859 ! same elements in both matrices
1860 ! Check for sign flipping using the S matrix
1861 IF (any(s_offdiag .LT. 0.0_dp)) THEN
1862 DO l = 1, SIZE(s_offdiag, 2)
1863 DO k = 1, SIZE(s_offdiag, 1)
1864 IF (s_offdiag(k, l) .LT. 0.0_dp) THEN
1865 s_offdiag(k, l) = -1.0_dp*s_offdiag(k, l)
1866 h_offdiag(k, l) = -1.0_dp*h_offdiag(k, l)
1867 END IF
1868 END DO
1869 END DO
1870 END IF
1871 IF (ignore_excited) THEN
1872 h_mat(i, j) = h_offdiag(1, 1)
1873 h_mat(j, i) = h_mat(i, j)
1874 s_mat(i, j) = s_offdiag(1, 1)
1875 s_mat(j, i) = s_mat(i, j)
1876 ELSE
1877 irow = 1
1878 icol = 1
1879 DO k = 1, i - 1
1880 irow = irow + SIZE(blocks(k)%array)
1881 END DO
1882 DO k = 1, j - 1
1883 icol = icol + SIZE(blocks(k)%array)
1884 END DO
1885 h_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = h_offdiag(:, :)
1886 h_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(h_offdiag)
1887 s_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = s_offdiag(:, :)
1888 s_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(s_offdiag)
1889 END IF
1890 IF (iounit > 0) THEN
1891 WRITE (iounit, '(/,T3,A)') repeat('#', 39)
1892 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### Blocks I =', i, ' and J = ', j, ' ######'
1893 WRITE (iounit, '(T3,A)') repeat('#', 39)
1894 WRITE (iounit, '(T3,A)') 'Interaction energies'
1895 DO irow = 1, SIZE(h_offdiag, 1)
1896 ilabel = "(ground state)"
1897 IF (irow > 1) THEN
1898 IF (ignore_excited) EXIT
1899 WRITE (tmp, '(I3)') irow - 1
1900 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1901 END IF
1902 DO icol = 1, SIZE(h_offdiag, 2)
1903 jlabel = "(ground state)"
1904 IF (icol > 1) THEN
1905 IF (ignore_excited) EXIT
1906 WRITE (tmp, '(I3)') icol - 1
1907 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1908 END IF
1909 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', h_offdiag(irow, icol)
1910 END DO
1911 END DO
1912 WRITE (iounit, '(T3,A)') 'Overlaps'
1913 DO irow = 1, SIZE(h_offdiag, 1)
1914 ilabel = "(ground state)"
1915 IF (irow > 1) THEN
1916 IF (ignore_excited) EXIT
1917 ilabel = "(excited state)"
1918 WRITE (tmp, '(I3)') irow - 1
1919 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1920 END IF
1921 DO icol = 1, SIZE(h_offdiag, 2)
1922 jlabel = "(ground state)"
1923 IF (icol > 1) THEN
1924 IF (ignore_excited) EXIT
1925 WRITE (tmp, '(I3)') icol - 1
1926 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1927 END IF
1928 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', s_offdiag(irow, icol)
1929 END DO
1930 END DO
1931 END IF
1932 DEALLOCATE (h_offdiag, s_offdiag)
1933 END DO
1934 CALL mixed_cdft_result_type_set(mixed_cdft%results, h=h_mat, s=s_mat)
1935 ! Deallocate work
1936 DEALLOCATE (h_mat, s_mat)
1937
1938 END SUBROUTINE mixed_cdft_assemble_block_diag
1939
1940END MODULE mixed_cdft_utils
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:117
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
message_passing::mp_waitall
Definition message_passing.F:871
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_dbcsr_operations::copy_fm_to_dbcsr_bc
subroutine, public copy_fm_to_dbcsr_bc(fm, bc_mat)
Copy a BLACS matrix to a dbcsr matrix with a special block-cyclic distribution, which requires no com...
Definition cp_dbcsr_operations.F:143
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1538
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition cp_log_handling.F:717
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_realspace_grid_init
Definition cp_realspace_grid_init.F:15
cp_realspace_grid_init::init_input_type
subroutine, public init_input_type(input_settings, nsmax, rs_grid_section, ilevel, higher_grid_layout)
parses an input section to assign the proper values to the input type
Definition cp_realspace_grid_init.F:48
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
cube_utils
for a given dr()/dh(r) this will provide the bounds to be used if one wants to go over a sphere-subre...
Definition cube_utils.F:18
cube_utils::return_cube_max_iradius
integer function, public return_cube_max_iradius(info)
...
Definition cube_utils.F:175
cube_utils::init_cube_info
subroutine, public init_cube_info(info, dr, dh, dh_inv, ortho, max_radius)
...
Definition cube_utils.F:212
d3_poly
Routines to efficiently handle dense polynomial in 3 variables up to a given degree....
Definition d3_poly.F:23
d3_poly::init_d3_poly_module
subroutine, public init_d3_poly_module()
initialization of the cache, is called by functions in this module that use cached values
Definition d3_poly.F:74
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::multiple_fe_list
subroutine, public multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
returns the order of the multiple force_env
Definition force_env_types.F:685
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env)
returns various attributes about the force environment
Definition force_env_types.F:329
gaussian_gridlevels
Definition gaussian_gridlevels.F:13
gaussian_gridlevels::init_gaussian_gridlevel
subroutine, public init_gaussian_gridlevel(gridlevel_info, ngrid_levels, cutoff, rel_cutoff, print_section)
...
Definition gaussian_gridlevels.F:59
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hirshfeld_types
The types needed for the calculation of Hirshfeld charges and related functions.
Definition hirshfeld_types.F:15
hirshfeld_types::create_hirshfeld_type
subroutine, public create_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:66
hirshfeld_types::set_hirshfeld_info
subroutine, public set_hirshfeld_info(hirshfeld_env, shape_function_type, iterative, ref_charge, fnorm, radius_type, use_bohr)
Set values of a Hirshfeld env.
Definition hirshfeld_types.F:181
hirshfeld_types::release_hirshfeld_type
subroutine, public release_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:89
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::mixed_cdft_serial
integer, parameter, public mixed_cdft_serial
Definition input_constants.F:772
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:758
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:718
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:718
input_constants::mixed_cdft_parallel
integer, parameter, public mixed_cdft_parallel
Definition input_constants.F:772
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:626
input_constants::mixed_cdft_parallel_nobuild
integer, parameter, public mixed_cdft_parallel_nobuild
Definition input_constants.F:772
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1732
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mixed_cdft_types
Types for mixed CDFT calculations.
Definition mixed_cdft_types.F:14
mixed_cdft_types::mixed_cdft_result_type_set
subroutine, public mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, h, s, wad, wda, w_diagonal, energy, strength, s_minushalf)
Updates arrays within the mixed CDFT result container.
Definition mixed_cdft_types.F:481
mixed_cdft_types::mixed_cdft_result_type_release
subroutine, public mixed_cdft_result_type_release(results)
Releases all arrays within the mixed CDFT result container.
Definition mixed_cdft_types.F:563
mixed_cdft_types::mixed_cdft_work_type_init
subroutine, public mixed_cdft_work_type_init(matrix)
Initializes the mixed_cdft_work_type.
Definition mixed_cdft_types.F:587
mixed_cdft_utils
Utility subroutines for mixed CDFT calculations.
Definition mixed_cdft_utils.F:14
mixed_cdft_utils::map_permutation_to_states
subroutine, public map_permutation_to_states(n, ipermutation, i, j)
Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the off-diago...
Definition mixed_cdft_utils.F:1486
mixed_cdft_utils::mixed_cdft_init_structures
subroutine, public mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_cdft, settings)
Initialize all the structures needed for a mixed CDFT calculation.
Definition mixed_cdft_utils.F:632
mixed_cdft_utils::mixed_cdft_transfer_settings
subroutine, public mixed_cdft_transfer_settings(force_env, mixed_cdft, settings)
Transfer settings to mixed_cdft.
Definition mixed_cdft_utils.F:534
mixed_cdft_utils::mixed_cdft_diagonalize_blocks
subroutine, public mixed_cdft_diagonalize_blocks(blocks, h_block, s_block, eigenvalues)
Diagonalizes each of the matrix blocks.
Definition mixed_cdft_utils.F:1728
mixed_cdft_utils::mixed_cdft_print_couplings
subroutine, public mixed_cdft_print_couplings(force_env)
Routine to print out the electronic coupling(s) between CDFT states.
Definition mixed_cdft_utils.F:1344
mixed_cdft_utils::mixed_cdft_read_block_diag
subroutine, public mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
Definition mixed_cdft_utils.F:1589
mixed_cdft_utils::mixed_cdft_redistribute_arrays
subroutine, public mixed_cdft_redistribute_arrays(force_env)
Redistribute arrays needed for an ET coupling calculation from individual CDFT states to the mixed CD...
Definition mixed_cdft_utils.F:1041
mixed_cdft_utils::mixed_cdft_assemble_block_diag
subroutine, public mixed_cdft_assemble_block_diag(mixed_cdft, blocks, h_block, eigenvalues, n, iounit)
Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
Definition mixed_cdft_utils.F:1789
mixed_cdft_utils::hfun_zero
subroutine, public hfun_zero(fun, th, just_zero, bounds, work)
Determine confinement bounds along confinement dir (hardcoded to be z) and determine the number of no...
Definition mixed_cdft_utils.F:1519
mixed_cdft_utils::mixed_cdft_get_blocks
subroutine, public mixed_cdft_get_blocks(mixed_cdft, blocks, h_block, s_block)
Assembles the matrix blocks from the mixed CDFT Hamiltonian.
Definition mixed_cdft_utils.F:1681
mixed_cdft_utils::mixed_cdft_release_work
subroutine, public mixed_cdft_release_work(force_env)
Release storage reserved for mixed CDFT matrices.
Definition mixed_cdft_utils.F:1463
mixed_cdft_utils::mixed_cdft_parse_settings
subroutine, public mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, settings, natom)
Parse settings for mixed cdft calculation and check their consistency.
Definition mixed_cdft_utils.F:141
mixed_environment_types
Definition mixed_environment_types.F:11
mixed_environment_types::get_mixed_env
subroutine, public get_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, mixed_energy, para_env, sub_para_env, subsys, input, results, cdft_control)
Get the MIXED environment.
Definition mixed_environment_types.F:130
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:129
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_grid_types
Definition pw_grid_types.F:13
pw_grid_types::halfspace
integer, parameter, public halfspace
Definition pw_grid_types.F:28
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::do_pw_grid_blocked_false
integer, parameter, public do_pw_grid_blocked_false
Definition pw_grids.F:78
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2133
pw_grids::pw_grid_setup
subroutine, public pw_grid_setup(cell_hmat, pw_grid, grid_span, cutoff, bounds, bounds_local, npts, spherical, odd, fft_usage, ncommensurate, icommensurate, blocked, ref_grid, rs_dims, iounit)
sets up a pw_grid
Definition pw_grids.F:286
pw_grids::pw_grid_create
subroutine, public pw_grid_create(pw_grid, pe_group, local)
Initialize a PW grid with all defaults.
Definition pw_grids.F:93
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_pool_types::pw_pool_create
subroutine, public pw_pool_create(pool, pw_grid, max_cache)
creates a pool for pw
Definition pw_pool_types.F:173
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:353
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::create_qs_kind_set
subroutine, public create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, para_env, force_env_section)
Read an atomic kind set data set from the input file.
Definition qs_kind_types.F:2600
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::rs_grid_print
subroutine, public rs_grid_print(rs, iounit)
Print information on grids to output.
Definition realspace_grid_types.F:583
realspace_grid_types::rs_grid_create
subroutine, public rs_grid_create(rs, desc)
...
Definition realspace_grid_types.F:482
realspace_grid_types::rs_grid_create_descriptor
subroutine, public rs_grid_create_descriptor(desc, pw_grid, input_settings, border_points)
Determine the setup of real space grids - this is divided up into the creation of a descriptor and th...
Definition realspace_grid_types.F:203
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_array_utils::cp_1d_i_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:221
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:139
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_request_type
Definition message_passing.F:623
mixed_cdft_types::mixed_cdft_settings_type
Container for constraint settings to check consistency of force_evals.
Definition mixed_cdft_types.F:243
mixed_cdft_types::mixed_cdft_type
Main mixed CDFT control type.
Definition mixed_cdft_types.F:204
mixed_environment_types::mixed_environment_type
Definition mixed_environment_types.F:64
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:62
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:220
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:159
realspace_grid_types::realspace_grid_input_type
Definition realspace_grid_types.F:80
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:137